N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide

• ChemBase编号: 523692
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C(=O)(NC(c1ccc(cc1)C)c1ccncc1)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C24H25N3O3/c1-3-30-21-7-5-4-6-20(21)26-22(28)16-23(29)27-24(19-12-14-25-15-13-19)18-10-8-17(2)9-11-18/h4-15,24H,3,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: QJKDYDLNJONHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide
• IUPAC传统名: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-[(4-methylphenyl)(pyridin-4-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.082303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4172323
• LogD (pH = 7.4): 3.521946
• Log P: 3.5235171
• 摩尔折射率: 116.9755 cm^3
• 极化性: 44.505245 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.46
• LOG S: -2.94
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 8