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

• ChemBase编号: 611126
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-25-23(30)20-16-28(15-13-18-10-8-9-14-26-18)17-21(22(20)29)24(31)27-19-11-6-4-3-5-7-12-19/h8-10,14,16-17,19H,2-7,11-13,15H2,1H3,(H,25,30)(H,27,31)
• InChIKey: JIYUMJJLDXTGQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.806005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.502823
• LogD (pH = 7.4): 2.534829
• Log P: 2.5352538
• 摩尔折射率: 120.0952 cm^3
• 极化性: 46.033775 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -6.51
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6