5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 838680
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N1CCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-2-24-22(28)19-16-25(15-12-18-10-6-5-7-11-18)17-20(21(19)27)23(29)26-13-8-3-4-9-14-26/h5-7,10-11,16-17H,2-4,8-9,12-15H2,1H3,(H,24,28)
• InChIKey: NELZDTMNKDNASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.553305
• LogD (pH = 7.4): 2.5533059
• Log P: 2.5533059
• 摩尔折射率: 114.2534 cm^3
• 极化性: 43.244446 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.58
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5