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

• ChemBase编号: 522241
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C23H31N3O5/c1-14(2)10-24-22(28)17-12-26(15(3)4)13-18(20(17)27)23(29)25-11-16-8-7-9-19(30-5)21(16)31-6/h7-9,12-15H,10-11H2,1-6H3,(H,24,28)(H,25,29)
• InChIKey: LECZCNXHNBHNFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.091569
• LogD (pH = 7.4): 2.0915694
• Log P: 2.0915694
• 摩尔折射率: 118.9481 cm^3
• 极化性: 45.42257 Å^3
• 极化表面积: 96.97 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: 1.25
• LOG S: -5.27
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5