5-(azepane-1-carbonyl)-N-cyclooctyl-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 377433
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CCCCCC1)NC1CCCCCCC1
• InChI: InChI=1S/C28H38N4O3/c33-26-24(27(34)30-23-13-6-2-1-3-7-14-23)20-31(19-15-22-12-8-9-16-29-22)21-25(26)28(35)32-17-10-4-5-11-18-32/h8-9,12,16,20-21,23H,1-7,10-11,13-15,17-19H2,(H,30,34)
• InChIKey: MEWYSAFHTBKJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.203852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6646252
• LogD (pH = 7.4): 3.696632
• Log P: 3.6970568
• 摩尔折射率: 136.9863 cm^3
• 极化性: 52.667522 Å^3
• 极化表面积: 82.61 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: 2.52
• LOG S: -6.92
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6