1-(4-chlorophenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 839734
• 分子式: C32H32ClN3O2S
• 平均质量: 558.13338
• 单一同位素质量: 557.19037596
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)cc(cc3)C)c2sccc2)CCCN2C(=O)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N(Cc1cc2cc(C)ccc2nc1c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C32H32ClN3O2S/c1-22-7-12-27-23(19-22)20-24(30(34-27)28-5-3-18-39-28)21-36(17-4-16-35-15-2-6-29(35)37)31(38)32(13-14-32)25-8-10-26(33)11-9-25/h3,5,7-12,18-20H,2,4,6,13-17,21H2,1H3
• InChIKey: BNHGUFYICQNFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.2284255
• LogD (pH = 7.4): 6.22899
• Log P: 6.228997
• 摩尔折射率: 156.3395 cm^3
• 极化性: 62.839436 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.98
• LOG S: -5.53
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 9