N'-(3-hydroxy-3-phenylpropyl)-N'-methyl-N-(2-methylphenyl)propanediamide

• ChemBase编号: 529565
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C20H24N2O3/c1-15-8-6-7-11-17(15)21-19(24)14-20(25)22(2)13-12-18(23)16-9-4-3-5-10-16/h3-11,18,23H,12-14H2,1-2H3,(H,21,24)
• InChIKey: RQWVLSVSWASCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-hydroxy-3-phenylpropyl)-N'-methyl-N-(2-methylphenyl)propanediamide
• IUPAC传统名: N'-(3-hydroxy-3-phenylpropyl)-N'-methyl-N-(2-methylphenyl)propanediamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.127582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4111135
• LogD (pH = 7.4): 2.4111125
• Log P: 2.4111135
• 摩尔折射率: 99.3624 cm^3
• 极化性: 37.59722 Å^3
• 极化表面积: 69.64 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: 2.11
• LOG S: -3.49
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7