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

• ChemBase编号: 701274
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: C(=O)(NC(CO)(C)C)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OCC(NC(=O)CC(c1cccc(c1)Cl)c1ccccc1)(C)C
• InChI: InChI=1S/C19H22ClNO2/c1-19(2,13-22)21-18(23)12-17(14-7-4-3-5-8-14)15-9-6-10-16(20)11-15/h3-11,17,22H,12-13H2,1-2H3,(H,21,23)
• InChIKey: GHIANKZGMDVLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5042136
• LogD (pH = 7.4): 3.5042136
• Log P: 3.5042136
• 摩尔折射率: 93.4832 cm^3
• 极化性: 36.497326 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: 3.55
• LOG S: -4.83
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6