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

• ChemBase编号: 406744
• 分子式: C21H24ClNO2
• 平均质量: 357.87376
• 单一同位素质量: 357.14955669
• SMILES: C1(CC1)(CN(C(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC(c1cccc(c1)Cl)c1ccccc1)C
• InChI: InChI=1S/C21H24ClNO2/c1-23(14-21(15-24)10-11-21)20(25)13-19(16-6-3-2-4-7-16)17-8-5-9-18(22)12-17/h2-9,12,19,24H,10-11,13-15H2,1H3
• InChIKey: XCLFXHLOQJRJMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5986466
• LogD (pH = 7.4): 3.5986469
• Log P: 3.598647
• 摩尔折射率: 101.1454 cm^3
• 极化性: 39.45216 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.45
• LOG S: -4.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7