N-[(2,4-dimethoxyphenyl)methyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 610330
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(CC(=O)NCc1c(cc(cc1)OC)OC)Nc1ccc(cc1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O4/c1-13-4-7-15(8-5-13)21-19(23)11-18(22)20-12-14-6-9-16(24-2)10-17(14)25-3/h4-10H,11-12H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: IGGMKNCOAJMWDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-(2,4-dimethoxybenzyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.200825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.44247
• LogD (pH = 7.4): 2.4424694
• Log P: 2.44247
• 摩尔折射率: 96.5642 cm^3
• 极化性: 36.49694 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.92
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7