N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide

• ChemBase编号: 638181
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCCOc1ccccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCOc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14-8-9-15(2)17(12-14)21-19(23)13-18(22)20-10-11-24-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: NYOXVWBJMXMNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(2-phenoxyethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.182496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1908104
• LogD (pH = 7.4): 3.1908097
• Log P: 3.1908104
• 摩尔折射率: 94.6186 cm^3
• 极化性: 35.74084 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7