N-(4-methylphenyl)-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide

• ChemBase编号: 611876
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1ccc(cc1)C)CC#C
• Canonical SMILES: C#CCN(C(=O)CC(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H22N2O2/c1-4-13-23(15-18-9-5-16(2)6-10-18)21(25)14-20(24)22-19-11-7-17(3)8-12-19/h1,5-12H,13-15H2,2-3H3,(H,22,24)
• InChIKey: OEUVMCMLCPGAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• IUPAC传统名: N-(4-methylphenyl)-N'-[(4-methylphenyl)methyl]-N'-(prop-2-yn-1-yl)propanediamide
• 别名: N-(4-methylbenzyl)-N'-(4-methylphenyl)-N-prop-2-yn-1-ylmalonamide

理论计算性质

JChem

• Acid pKa: 13.115569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7229931
• LogD (pH = 7.4): 3.7229922
• Log P: 3.7229931
• 摩尔折射率: 101.1559 cm^3
• 极化性: 37.65074 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7