N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 358770
• 分子式: C28H27FN4O3
• 平均质量: 486.5373832
• 单一同位素质量: 486.20671896
• SMILES: c1(c(nc2c(c1)ccc(c2)F)N(C)C)CN(C(=O)c1cc(N2C(=O)CCC2)ccc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccco1)N(C)C
• InChI: InChI=1S/C28H27FN4O3/c1-31(2)27-21(14-19-10-11-22(29)16-25(19)30-27)17-32(18-24-8-5-13-36-24)28(35)20-6-3-7-23(15-20)33-12-4-9-26(33)34/h3,5-8,10-11,13-16H,4,9,12,17-18H2,1-2H3
• InChIKey: ZIPHEGHHYDEIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-(2-furylmethyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9914477
• LogD (pH = 7.4): 4.110314
• Log P: 4.1120687
• 摩尔折射率: 136.2999 cm^3
• 极化性: 51.805122 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -7.32
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 6