257292-34-5 (2H-吡喃-2-酮,4-羟基-6-甲基-3-[2,3,6,7-四氢-7-(3,4,5-三甲氧基苯基)-1,4-噻唑啉-5-基]-,2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(3,4,5-trimethoxyphenyl)-1,4-thiazepin-5-yl]-)

CAS号:
257292-34-5
中文名称:
2H-吡喃-2-酮,4-羟基-6-甲基-3-[2,3,6,7-四氢-7-(3,4,5-三甲氧基苯基)-1,4-噻唑啉-5-基]-
英文名称:
2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(3,4,5-trimethoxyphenyl)-1,4-thiazepin-5-yl]-
分子式:
C20H23NO6S
分子量:
405.464724779129

2H-吡喃-2-酮,4-羟基-6-甲基-3-[2,3,6,7-四氢-7-(3,4,5-三甲氧基苯基)-1,4-噻唑啉-5-基]-(257292-34-5)名称与标识符

名称

英文别名:
2H-Pyran-2-one,4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(3,4,5-trimethoxyphenyl)-1,4-thiazepin-5-yl]-;(3E)-6-methyl-3-[7-(3,4,5-trimethoxyphenyl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione;4-hydroxy-6-methyl-3-[7-(3,4,5-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-2H-pyran-2-one;2H-Pyran-2-one, 4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(3,4,5-trimethoxyphenyl)-1,4-thiazepin-5-yl]- (9CI);DTXSID40420566;2H-pyran-2-one, 4-hydroxy-6-methyl-3-[2,3,6,7-tetrahydro-7-(3,4,5-trimethoxyphenyl)-1,4-thiazepin-5-yl]-;CBDivE_005778;Probes1_000020;Oprea1_440276;4-hydroxy-6-methyl-3-(7-(3,4,5-trimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)-2H-pyran-2-one;AKOS030488545;4-HYDROXY-6-METHYL-3-[7-(3,4,5-TRIMETHOXYPHENYL)-2,3,6,7-TETRAHYDRO-1,4-THIAZEPIN-5-YL]PYRAN-2-ONE;Probes2_000156;257292-34-5;AC1NUZJ9;

标识符

InChIKey:
USOIXHQTIQTPPJ-UHFFFAOYSA-N
Inchi:
1S/C20H23NO6S/c1-11-7-14(22)18(20(23)27-11)13-10-17(28-6-5-21-13)12-8-15(24-2)19(26-4)16(9-12)25-3/h7-9,17,22H,5-6,10H2,1-4H3
SMILES:
S1CCN=C(C2C(=O)OC(C)=CC=2O)CC1C1C=C(C(=C(C=1)OC)OC)OC

2H-吡喃-2-酮,4-羟基-6-甲基-3-[2,3,6,7-四氢-7-(3,4,5-三甲氧基苯基)-1,4-噻唑啉-5-基]-(257292-34-5)物化性质

实验特性

  • 折射率 : 1.574
  • 沸点 : 579°Cat760mmHg
  • 闪点 : 304°C
  • 密度 : 1.264

计算特性

  • 精确分子量 : 405.124608
  • 氢键供体数量 : 1
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 4
  • 同位素质量 : 405.124608
  • 重原子数量 : 28
  • 复杂度 : 662
  • 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 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.2
  • 拓扑分子极性表面积 : 108