3-(3-chlorophenyl)-N-cyclopropyl-3-(3-hydroxyphenyl)propanamide

• ChemBase编号: 765169
• 分子式: C18H18ClNO2
• 平均质量: 315.79402
• 单一同位素质量: 315.1026065
• SMILES: C(c1cc(O)ccc1)(c1cc(Cl)ccc1)CC(=O)NC1CC1
• Canonical SMILES: O=C(CC(c1cccc(c1)Cl)c1cccc(c1)O)NC1CC1
• InChI: InChI=1S/C18H18ClNO2/c19-14-5-1-3-12(9-14)17(11-18(22)20-15-7-8-15)13-4-2-6-16(21)10-13/h1-6,9-10,15,17,21H,7-8,11H2,(H,20,22)
• InChIKey: DBAFJWKNPMEPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-cyclopropyl-3-(3-hydroxyphenyl)propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-cyclopropyl-3-(3-hydroxyphenyl)propanamide
• 别名: 3-(3-chlorophenyl)-N-cyclopropyl-3-(3-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.438709
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6591134
• LogD (pH = 7.4): 3.655232
• Log P: 3.6591632
• 摩尔折射率: 87.326 cm^3
• 极化性: 33.91191 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5