5-(azepane-1-carbonyl)-N-benzyl-N-methyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 543006
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(=O)c(C(=O)N(Cc2ccccc2)C)cn(c1)CC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N(Cc2ccccc2)C)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H33N3O3/c1-19(2)15-27-17-21(24(30)26(3)16-20-11-7-6-8-12-20)23(29)22(18-27)25(31)28-13-9-4-5-10-14-28/h6-8,11-12,17-19H,4-5,9-10,13-16H2,1-3H3
• InChIKey: ABRNHLZCWKTQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-benzyl-N-methyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-benzyl-N-methyl-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-benzyl-1-isobutyl-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.375815
• LogD (pH = 7.4): 3.3758159
• Log P: 3.3758159
• 摩尔折射率: 123.3907 cm^3
• 极化性: 47.000355 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.34
• LOG S: -4.87
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5