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

• ChemBase编号: 710387
• 分子式: C28H25ClFN3O2S
• 平均质量: 522.0334032
• 单一同位素质量: 521.13400396
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2cc(F)ccc2cc1CN(C(=O)c1cccs1)CCCN1CCCC1=O
• InChI: InChI=1S/C28H25ClFN3O2S/c29-22-6-1-5-20(16-22)27-21(15-19-9-10-23(30)17-24(19)31-27)18-33(28(35)25-7-3-14-36-25)13-4-12-32-11-2-8-26(32)34/h1,3,5-7,9-10,14-17H,2,4,8,11-13,18H2
• InChIKey: QQMVSGBGGXICLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]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): 5.378384
• LogD (pH = 7.4): 5.378569
• Log P: 5.378571
• 摩尔折射率: 140.19 cm^3
• 极化性: 55.70228 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: 5.37
• LOG S: -5.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8