3-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-phenylpropanamide

• ChemBase编号: 556013
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: C1(CC1)(CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)CO
• Canonical SMILES: OCC1(CNC(=O)CC(c2ccccc2Cl)c2ccccc2)CC1
• InChI: InChI=1S/C20H22ClNO2/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)12-19(24)22-13-20(14-23)10-11-20/h1-9,17,23H,10-14H2,(H,22,24)
• InChIKey: KCAPJNHWRZKFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.798485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.374971
• LogD (pH = 7.4): 3.374971
• Log P: 3.374971
• 摩尔折射率: 96.2487 cm^3
• 极化性: 37.613506 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7