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

• ChemBase编号: 659901
• 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)C(CC)C)C(=O)NCCC1=CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C25H37N3O3/c1-3-19(2)28-17-21(24(30)26-14-13-20-11-7-6-8-12-20)23(29)22(18-28)25(31)27-15-9-4-5-10-16-27/h11,17-19H,3-10,12-16H2,1-2H3,(H,26,30)
• InChIKey: XWLJCLJKLMRCJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5545866
• LogD (pH = 7.4): 3.5545876
• Log P: 3.5545876
• 摩尔折射率: 125.1016 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
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.14
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6