3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 458251
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C(=O)(N[C@@H](c1ccc(cc1)OC)C)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cccc(c1)C#CC(O)(C)C)C
• InChI: InChI=1S/C21H23NO3/c1-15(17-8-10-19(25-4)11-9-17)22-20(23)18-7-5-6-16(14-18)12-13-21(2,3)24/h5-11,14-15,24H,1-4H3,(H,22,23)/t15-/m1/s1
• InChIKey: UBRSZUZLVRIVPP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.681219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4345849
• LogD (pH = 7.4): 3.4345849
• Log P: 3.4345849
• 摩尔折射率: 97.0325 cm^3
• 极化性: 37.669636 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.86
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6