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

• ChemBase编号: 328153
• 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)C(C)C)C(=O)NCc1c(OC)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C(C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)12-25(5)23(29)19-14-26(16(3)4)13-18(21(19)27)22(28)24-11-17-9-7-8-10-20(17)30-6/h7-10,13-16H,11-12H2,1-6H3,(H,24,28)
• InChIKey: ZSIXPEBJLNEHJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.151606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4729161
• LogD (pH = 7.4): 2.4729168
• Log P: 2.4729168
• 摩尔折射率: 117.3816 cm^3
• 极化性: 44.72855 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.25
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5