N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase编号: 338307
• 分子式: C31H29ClFN3O3
• 平均质量: 546.0316632
• 单一同位素质量: 545.1881477
• SMILES: n1c(c(CN(C(=O)c2ccc(cc2)OC)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F)CCCN1CCCC1=O
• InChI: InChI=1S/C31H29ClFN3O3/c1-39-27-12-9-21(10-13-27)31(38)36(16-4-15-35-14-3-7-29(35)37)20-24-17-22-8-11-26(33)19-28(22)34-30(24)23-5-2-6-25(32)18-23/h2,5-6,8-13,17-19H,3-4,7,14-16,20H2,1H3
• InChIKey: DZEPMYAIAPTLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-4-methoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3078313
• LogD (pH = 7.4): 5.3080163
• Log P: 5.3080187
• 摩尔折射率: 149.7633 cm^3
• 极化性: 59.551342 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 5.82
• LOG S: -5.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8