N-[1-(2,4-dimethylphenyl)ethyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 631433
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(CC(=O)NC(c1c(cc(cc1)C)C)C)Nc1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1C)C)C)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-13-9-10-17(15(3)11-13)16(4)21-19(23)12-20(24)22-18-8-6-5-7-14(18)2/h5-11,16H,12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: JYPWRIPFEMODAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethylphenyl)ethyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[1-(2,4-dimethylphenyl)ethyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-[1-(2,4-dimethylphenyl)ethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.168352
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2012305
• LogD (pH = 7.4): 4.2012296
• Log P: 4.2012305
• 摩尔折射率: 98.139 cm^3
• 极化性: 36.829884 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.62
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5