3639-12-1 (( )

结构式:
CAS号:
3639-12-1
英文名称:
 
分子式:
C22H33NO9
分子量:
455.498727560043

 (3639-12-1)名称与标识符

名称

英文别名:
SCHEMBL317018;2-(diethylamino)ethyl 2-phenylbutanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid;SMR000058633;HMS3369N04;2-(Diethylamino)ethyl2-phenylbutanoate2-hydroxypropane-1,2,3-tricarboxylate(1:x);MLS000069529;BUTETHAMATE CITRATE [MI];AS-74754;HMS2233L21;EINECS 237-671-6;NSC-11781;Benzeneacetic acid, .alpha.-ethyl-, 2-(diethylamino)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);DTXSID40930276;BUTETAMATE CITRATE [WHO-DD];REGID_for_CID_117176;Q27265823;UNII-70430R0X79;3639-12-1;Convenil;MFCD00035572;NSC 11781;J-007208;Butyric acid, 2-(diethylamino)ethyl ester, citrate (1:1);Butetamate Citrate; 2-Phenylbutyric acid 2-(diethylamino)ethyl ester citrate; 2-Diethylaminoethyl 2-phenylbutyrate citrate; Butethamate citrate; alpha-Ethylbenzeneacetic acid 2-(diethylamino)ethyl ester 2-hydroxy-1,2,3-propanetricarboxylate;VVNURWKSPYZZCI-UHFFFAOYSA-N;.beta.-(Diethylamino)ethyl ethylphenylacetate citrate;beta-Diethylaminoethyl-2-phenylbutyrate;Butetamate citrate;Heliphenicol (TN);AKOS024319080;2-(diethylamino)ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;2-Hydroxypropane-1,2,3-tricarboxylic acid--2-(diethylamino)ethyl 2-phenylbutanoate (1/1);Opera_ID_627;Benzeneacetic acid, 2-(diethylamino)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);2-DIETHYLAMINOETHYL 2-PHENYLBUTYRATE CITRATE SALT;Butethamate citrate salt, analytical standard;CHEMBL1516619;2-(Diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate;DB-042460;D07502;Diethyl(2-(2-phenylbutyroyloxy)ethyl)ammonium dihydrogen citrate;2-Diethylaminoethyl 2-phenylbutyrate;SY316366;Benzeneacetic acid, alpha-ethyl-, 2-(diethylamino)ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);BUTETAMATE CITRATE [MART.];D83895;CS-0358831;70430R0X79;AMY31895;2-(Diethylamino)ethyl 2-phenylbutanoate 2-hydroxypropane-1,2,3-tricarboxylate(1:x);13900-12-4;Butethamate citrate salt;NSC11781;

标识符

InChIKey:
VVNURWKSPYZZCI-UHFFFAOYSA-N
Inchi:
1S/C16H25NO2.C6H8O7/c1-4-15(14-10-8-7-9-11-14)16(18)19-13-12-17(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
SMILES:
O(C(C(C1C=CC=CC=1)CC)=O)CCN(CC)CC.OC(C(=O)O)(CC(=O)O)CC(=O)O

 (3639-12-1)物化性质

计算特性

  • 精确分子量 : 455.21553163g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 14
  • 同位素质量 : 455.21553163g/mol
  • 重原子数量 : 32
  • 复杂度 : 473
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 162Ų

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