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

• ChemBase编号: 423994
• 分子式: C25H34N4O4
• 平均质量: 454.56186
• 单一同位素质量: 454.25800559
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCCOC)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C25H34N4O4/c1-33-16-14-27-24(31)21-17-29(15-12-19-9-7-8-13-26-19)18-22(23(21)30)25(32)28-20-10-5-3-2-4-6-11-20/h7-9,13,17-18,20H,2-6,10-12,14-16H2,1H3,(H,27,31)(H,28,32)
• InChIKey: JPHXLHLMCZXBCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0990396
• LogD (pH = 7.4): 2.1310453
• Log P: 2.1314704
• 摩尔折射率: 126.3901 cm^3
• 极化性: 48.5788 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -6.11
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8