benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate

• ChemBase编号: 799839
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: N(C(=O)OCc1ccccc1)(C)C(CN1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(N(C(=O)OCc1ccccc1)C)CN1CCCC1
• InChI: InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3
• InChIKey: NKFRUBGRRCMOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• IUPAC传统名: benzyl N-[1-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• 别名: [1-(4-Chloro-phenyl)-2-pyrrolidin-1-yl-ethyl]-methyl-carbamic acid benzyl ester

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7938365
• LogD (pH = 7.4): 3.5602531
• Log P: 4.573555
• 摩尔折射率: 105.1432 cm^3
• 极化性: 41.04684 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%