5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 666500
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC1=CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H37N3O3/c1-19(2)16-27-17-21(24(30)26-13-12-20-10-6-5-7-11-20)23(29)22(18-27)25(31)28-14-8-3-4-9-15-28/h10,17-19H,3-9,11-16H2,1-2H3,(H,26,30)
• InChIKey: PODQVSBMBOLQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.57387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5029843
• LogD (pH = 7.4): 3.5029855
• Log P: 3.5029855
• 摩尔折射率: 125.1544 cm^3
• 极化性: 47.48897 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.45
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6