N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 374651
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: C(=O)(NCC(CO)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCC(CNC(=O)c1cccc(c1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C17H27NO3/c1-16(2,12-19)11-18-15(20)14-7-5-6-13(10-14)8-9-17(3,4)21/h5-7,10,19,21H,8-9,11-12H2,1-4H3,(H,18,20)
• InChIKey: JUOXHUONPSSFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.672635
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0521264
• LogD (pH = 7.4): 2.052127
• Log P: 2.052127
• 摩尔折射率: 85.179 cm^3
• 极化性: 32.73491 Å^3
• 极化表面积: 69.56 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: 1.5
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7