N'-(3-ethylphenyl)-N-(3-hydroxy-2,2-dimethylpropyl)butanediamide

• ChemBase编号: 617170
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCC(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)CCC(=O)Nc1cccc(c1)CC)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-4-13-6-5-7-14(10-13)19-16(22)9-8-15(21)18-11-17(2,3)12-20/h5-7,10,20H,4,8-9,11-12H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: FXOZJRAESXLMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122602
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7520752
• LogD (pH = 7.4): 1.7520752
• Log P: 1.7520753
• 摩尔折射率: 88.0924 cm^3
• 极化性: 33.534943 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: 2.25
• LOG S: -3.36
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8