N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 864391
• 分子式: C27H27ClN4O3
• 平均质量: 490.98128
• 单一同位素质量: 490.17716842
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C27H27ClN4O3/c1-17-12-23(26(33)29-18(17)2)27(34)32(16-22-6-5-11-35-22)15-20-13-19-7-8-21(28)14-24(19)30-25(20)31-9-3-4-10-31/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3,(H,29,33)
• InChIKey: MPHQDDGVMUALFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0160794
• LogD (pH = 7.4): 4.068332
• Log P: 4.0691395
• 摩尔折射率: 138.4616 cm^3
• 极化性: 52.651257 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -7.43
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6