N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 836372
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C(=O)(NCC(c1c(C)cccc1)O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC(c1ccccc1C)O
• InChI: InChI=1S/C21H27NO3/c1-15-6-4-5-7-18(15)19(23)14-22-20(24)17-10-8-16(9-11-17)12-13-21(2,3)25/h4-11,19,23,25H,12-14H2,1-3H3,(H,22,24)
• InChIKey: CVMQQUXQYRSEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[2-hydroxy-2-(2-methylphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.055438
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3181534
• LogD (pH = 7.4): 3.3181534
• Log P: 3.3181536
• 摩尔折射率: 100.8783 cm^3
• 极化性: 38.565723 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: 2.85
• LOG S: -4.12
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7