3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(2-phenylethyl)benzamide

• ChemBase编号: 841653
• 分子式: C21H27NO2
• 平均质量: 325.44458
• 单一同位素质量: 325.20417911
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CCC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H27NO2/c1-21(2,24)14-12-18-10-7-11-19(16-18)20(23)22(3)15-13-17-8-5-4-6-9-17/h4-11,16,24H,12-15H2,1-3H3
• InChIKey: MVKKSLWTGWQMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9474041
• LogD (pH = 7.4): 3.9474044
• Log P: 3.9474044
• 摩尔折射率: 99.5263 cm^3
• 极化性: 38.04418 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7