N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 861283
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: C(c1c(C)cccc1)(CC(=O)NC(CO)(C)C)c1ccccc1
• Canonical SMILES: OCC(NC(=O)CC(c1ccccc1C)c1ccccc1)(C)C
• InChI: InChI=1S/C20H25NO2/c1-15-9-7-8-12-17(15)18(16-10-5-4-6-11-16)13-19(23)21-20(2,3)14-22/h4-12,18,22H,13-14H2,1-3H3,(H,21,23)
• InChIKey: LNUBUXPFPCPKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.738947
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4135902
• LogD (pH = 7.4): 3.4135904
• Log P: 3.4135904
• 摩尔折射率: 93.7196 cm^3
• 极化性: 36.421055 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.47
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6