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

• ChemBase编号: 404745
• 分子式: C26H39N3O4
• 平均质量: 457.60556
• 单一同位素质量: 457.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H39N3O4/c30-24-22(25(31)27-20-11-6-2-1-3-7-12-20)18-28(17-21-13-10-16-33-21)19-23(24)26(32)29-14-8-4-5-9-15-29/h18-21H,1-17H2,(H,27,31)
• InChIKey: OSHNPBSPGLBMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-(azepane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 5-(1-azepanylcarbonyl)-N-cyclooctyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3587475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2903593
• LogD (pH = 7.4): 3.2903605
• Log P: 3.2903605
• 摩尔折射率: 128.6081 cm^3
• 极化性: 49.549057 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.69
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5