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

• ChemBase编号: 766232
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CCCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C27H36N4O3/c32-25-23(26(33)29-21-12-6-2-1-3-7-13-21)19-30(18-22-14-8-9-15-28-22)20-24(25)27(34)31-16-10-4-5-11-17-31/h8-9,14-15,19-21H,1-7,10-13,16-18H2,(H,29,33)
• InChIKey: HWGYQJLLGFXESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.442654
• LogD (pH = 7.4): 3.4598203
• Log P: 3.460044
• 摩尔折射率: 132.2869 cm^3
• 极化性: 50.900883 Å^3
• 极化表面积: 82.61 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: 1.99
• LOG S: -5.92
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5