N-(2,3-dimethylphenyl)-N'-[2-(4-hydroxyphenyl)ethyl]propanediamide

• ChemBase编号: 616327
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H22N2O3/c1-13-4-3-5-17(14(13)2)21-19(24)12-18(23)20-11-10-15-6-8-16(22)9-7-15/h3-9,22H,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: SMBFBDVVPQNIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-N'-[2-(4-hydroxyphenyl)ethyl]propanediamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-N'-[2-(4-hydroxyphenyl)ethyl]propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-[2-(4-hydroxyphenyl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 9.5044985
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.256287
• LogD (pH = 7.4): 3.2529488
• Log P: 3.2563298
• 摩尔折射率: 95.4149 cm^3
• 极化性: 35.666782 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 1.94
• LOG S: -2.65
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6