N-[3-hydroxy-1-(4-methylphenyl)propyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 561662
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O3/c1-14-3-7-16(8-4-14)18(11-12-23)22-20(25)13-19(24)21-17-9-5-15(2)6-10-17/h3-10,18,23H,11-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: PRQJLOLQXHZJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.169408
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7008588
• LogD (pH = 7.4): 2.700858
• Log P: 2.7008588
• 摩尔折射率: 99.5069 cm^3
• 极化性: 37.52058 Å^3
• 极化表面积: 78.43 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: 3
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7