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

• ChemBase编号: 639959
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C)C
• InChI: InChI=1S/C24H33N3O5/c1-15(2)11-25-23(29)18-13-27(16(3)4)14-19(22(18)28)24(30)26(5)12-17-8-9-20(31-6)21(10-17)32-7/h8-10,13-16H,11-12H2,1-7H3,(H,25,29)
• InChIKey: SUMKWMZWLHAGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.230524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.315245
• LogD (pH = 7.4): 2.3152454
• Log P: 2.3152454
• 摩尔折射率: 123.8448 cm^3
• 极化性: 47.259262 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.16
• LOG S: -4.84
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5