5-(azepane-1-carbonyl)-N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 704336
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1CCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H37N3O4/c1-31-16-15-26-17-20(23(29)25-19-11-7-3-2-4-8-12-19)22(28)21(18-26)24(30)27-13-9-5-6-10-14-27/h17-19H,2-16H2,1H3,(H,25,29)
• InChIKey: GBMWQKUSEJXJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.373242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8247945
• LogD (pH = 7.4): 2.824796
• Log P: 2.824796
• 摩尔折射率: 121.3969 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.19
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5