N-[2-(2,5-dimethylphenyl)ethyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 564162
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(CC(=O)NCCc1c(ccc(c1)C)C)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C20H24N2O2/c1-14-5-8-18(9-6-14)22-20(24)13-19(23)21-11-10-17-12-15(2)4-7-16(17)3/h4-9,12H,10-11,13H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: SSJHLTBRLVNQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenyl)ethyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[2-(2,5-dimethylphenyl)ethyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(2,5-dimethylphenyl)ethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.218166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0733166
• LogD (pH = 7.4): 4.073316
• Log P: 4.0733166
• 摩尔折射率: 98.4752 cm^3
• 极化性: 36.830967 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 3.75
• LOG S: -4.77
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6