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

• ChemBase编号: 700675
• 分子式: C31H27ClFN3O4
• 平均质量: 560.0151832
• 单一同位素质量: 559.16741226
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2cc(F)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CCCN1CCCC1=O
• InChI: InChI=1S/C31H27ClFN3O4/c32-24-5-1-4-21(15-24)30-23(14-20-7-9-25(33)17-26(20)34-30)18-36(13-3-12-35-11-2-6-29(35)37)31(38)22-8-10-27-28(16-22)40-19-39-27/h1,4-5,7-10,14-17H,2-3,6,11-13,18-19H2
• InChIKey: OFERXOFEJVNKCE-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.088736
• LogD (pH = 7.4): 5.088921
• Log P: 5.0889235
• 摩尔折射率: 149.067 cm^3
• 极化性: 59.49957 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.34
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8