N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide

• ChemBase编号: 645287
• 分子式: C29H27ClFN3O2S
• 平均质量: 536.0599832
• 单一同位素质量: 535.14965402
• SMILES: n1c(c(CN(C(=O)c2sc(cc2)C)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2cc(F)ccc2cc1CN(C(=O)c1ccc(s1)C)CCCN1CCCC1=O
• InChI: InChI=1S/C29H27ClFN3O2S/c1-19-8-11-26(37-19)29(36)34(14-4-13-33-12-3-7-27(33)35)18-22-15-20-9-10-24(31)17-25(20)32-28(22)21-5-2-6-23(30)16-21/h2,5-6,8-11,15-17H,3-4,7,12-14,18H2,1H3
• InChIKey: DYEYQINMLLNRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.024245
• LogD (pH = 7.4): 6.02443
• Log P: 6.024432
• 摩尔折射率: 145.2463 cm^3
• 极化性: 57.463043 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.87
• LOG S: -5.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8