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

• ChemBase编号: 550679
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C(NC(=O)CC(=O)Nc1ccc(cc1)C)(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(CC(=O)NC(c1ccccc1C)c1ccncc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C23H23N3O2/c1-16-7-9-19(10-8-16)25-21(27)15-22(28)26-23(18-11-13-24-14-12-18)20-6-4-3-5-17(20)2/h3-14,23H,15H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: XXTZYCMKGHUEEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.781145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7315197
• LogD (pH = 7.4): 3.8362374
• Log P: 3.8378017
• 摩尔折射率: 110.8049 cm^3
• 极化性: 41.914803 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.09
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6