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

• ChemBase编号: 462456
• 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)c2c(ccs2)C)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1sccc1C)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C29H27ClFN3O2S/c1-19-10-14-37-28(19)29(36)34(13-4-12-33-11-3-7-26(33)35)18-22-15-20-8-9-24(31)17-25(20)32-27(22)21-5-2-6-23(30)16-21/h2,5-6,8-10,14-17H,3-4,7,11-13,18H2,1H3
• InChIKey: XVDFSNXDYNVYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-3-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): 5.891805
• LogD (pH = 7.4): 5.89199
• Log P: 5.8919926
• 摩尔折射率: 145.2312 cm^3
• 极化性: 57.45931 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: -6.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8