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

• ChemBase编号: 446125
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCc1ncccc1)C(=O)NCCC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCc2ccccn2)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C27H32N4O4/c1-19(2)11-14-29-26(33)22-17-31(16-20-8-4-5-10-24(20)35-3)18-23(25(22)32)27(34)30-15-12-21-9-6-7-13-28-21/h4-10,13,17-19H,11-12,14-16H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: OQSQLPMTTVNBDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.684804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.623761
• LogD (pH = 7.4): 2.6671731
• Log P: 2.667758
• 摩尔折射率: 134.6284 cm^3
• 极化性: 51.578995 Å^3
• 极化表面积: 100.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -7.25
• 极化表面积: 102.32 Å^2