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

• ChemBase编号: 450541
• 分子式: C21H24ClNO2
• 平均质量: 357.87376
• 单一同位素质量: 357.14955669
• SMILES: C1(CC1)(CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)COC
• Canonical SMILES: COCC1(CNC(=O)CC(c2cccc(c2)Cl)c2ccccc2)CC1
• InChI: InChI=1S/C21H24ClNO2/c1-25-15-21(10-11-21)14-23-20(24)13-19(16-6-3-2-4-7-16)17-8-5-9-18(22)12-17/h2-9,12,19H,10-11,13-15H2,1H3,(H,23,24)
• InChIKey: ZMJMCJJYUJGWJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186047
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0180974
• LogD (pH = 7.4): 4.0180974
• Log P: 4.0180974
• 摩尔折射率: 100.9999 cm^3
• 极化性: 39.5251 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.87
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 8