N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 750654
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)N1CCCCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1N1CCCCCC1)F
• InChI: InChI=1S/C27H33FN4O3/c1-18-14-23(26(33)29-19(18)2)27(34)32(12-13-35-3)17-21-15-20-8-9-22(28)16-24(20)30-25(21)31-10-6-4-5-7-11-31/h8-9,14-16H,4-7,10-13,17H2,1-3H3,(H,29,33)
• InChIKey: RNIUWWFGMOAYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-fluoroquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-fluoro-3-quinolinyl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5600748
• LogD (pH = 7.4): 3.6636415
• Log P: 3.6652389
• 摩尔折射率: 137.1152 cm^3
• 极化性: 52.0404 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 4.63
• LOG S: -6.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6