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

• ChemBase编号: 472478
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)10-11-24-22(28)18-13-26(12-17-8-6-7-9-20(17)30-5)14-19(21(18)27)23(29)25-16(3)4/h6-9,13-16H,10-12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: SKBPSVWRJZDEEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8300905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6158552
• LogD (pH = 7.4): 2.6158557
• Log P: 2.6158557
• 摩尔折射率: 117.1629 cm^3
• 极化性: 44.72848 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -6.12
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6