1396625-05-0 ((methyl 1-(3-chloro-2-methylphenyl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate)

CAS号:
1396625-05-0
英文名称:
methyl 1-(3-chloro-2-methylphenyl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
分子式:
C19H19ClN2O3
分子量:
358.818763971329

methyl 1-(3-chloro-2-methylphenyl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate(1396625-05-0)名称与标识符

名称

英文别名:
methyl 1-(3-chloro-2-methylphenyl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;AKOS024544637;methyl 1-[(3-chloro-2-methylphenyl)carbamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate;methyl 1-((3-chloro-2-methylphenyl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate;F6249-0238;1396625-05-0;methyl 1-[(3-chloro-2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;

标识符

InChIKey:
QMDOYLDJUVWLHQ-UHFFFAOYSA-N
Inchi:
1S/C19H19ClN2O3/c1-12-15(20)8-5-9-16(12)21-18(23)17-14-7-4-3-6-13(14)10-11-22(17)19(24)25-2/h3-9,17H,10-11H2,1-2H3,(H,21,23)
SMILES:
ClC1=CC=CC(=C1C)NC(C1C2C=CC=CC=2CCN1C(=O)OC)=O

methyl 1-(3-chloro-2-methylphenyl)carbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate(1396625-05-0)物化性质

计算特性

  • 精确分子量 : 358.1084202g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 358.1084202g/mol
  • 重原子数量 : 25
  • 复杂度 : 501
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : 3.8
  • 拓扑分子极性表面积 : 58.6Ų