N-cycloheptyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 626098
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: C(=O)(N(C1CCCCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C1CCCCCC1
• InChI: InChI=1S/C20H31NO2/c1-20(2,23)15-14-16-10-12-17(13-11-16)19(22)21(3)18-8-6-4-5-7-9-18/h10-13,18,23H,4-9,14-15H2,1-3H3
• InChIKey: JJKGXASNYLMQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-cycloheptyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-cycloheptyl-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.178109
• LogD (pH = 7.4): 4.178109
• Log P: 4.178109
• 摩尔折射率: 95.7739 cm^3
• 极化性: 36.91679 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5