N3-cyclooctyl-N5-(3-ethoxypropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 830332
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCCOCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCOCCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H38N4O4/c1-2-35-18-10-16-29-26(33)23-19-31(17-14-21-11-8-9-15-28-21)20-24(25(23)32)27(34)30-22-12-6-4-3-5-7-13-22/h8-9,11,15,19-20,22H,2-7,10,12-14,16-18H2,1H3,(H,29,33)(H,30,34)
• InChIKey: VYHSNTJHDFDGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(3-ethoxypropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(3-ethoxypropyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(3-ethoxypropyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.789011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5158072
• LogD (pH = 7.4): 2.5478132
• Log P: 2.548238
• 摩尔折射率: 136.0041 cm^3
• 极化性: 52.255215 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -7.14
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9