N-(3-ethylphenyl)-N'-(2-hydroxy-2-phenylethyl)butanediamide

• ChemBase编号: 784680
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c1-2-15-7-6-10-17(13-15)22-20(25)12-11-19(24)21-14-18(23)16-8-4-3-5-9-16/h3-10,13,18,23H,2,11-12,14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ISVOLFVDEZEJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-N'-(2-hydroxy-2-phenylethyl)butanediamide
• IUPAC传统名: N-(3-ethylphenyl)-N'-(2-hydroxy-2-phenylethyl)succinamide
• 别名: N-(3-ethylphenyl)-N'-(2-hydroxy-2-phenylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.831406
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5046806
• LogD (pH = 7.4): 2.5046804
• Log P: 2.5046806
• 摩尔折射率: 98.7505 cm^3
• 极化性: 37.59574 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8