N-(2,5-dimethylphenyl)-N'-(2-hydroxy-3-phenylpropyl)propanediamide

• ChemBase编号: 345012
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)CC(=O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-8-9-15(2)18(10-14)22-20(25)12-19(24)21-13-17(23)11-16-6-4-3-5-7-16/h3-10,17,23H,11-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: VHWGZRPIUGJROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-(2-hydroxy-3-phenylpropyl)propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-(2-hydroxy-3-phenylpropyl)propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-(2-hydroxy-3-phenylpropyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.171812
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9295602
• LogD (pH = 7.4): 2.9295595
• Log P: 2.9295602
• 摩尔折射率: 99.3965 cm^3
• 极化性: 37.523655 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: 2.11
• LOG S: -3.48
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7