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

• ChemBase编号: 799841
• 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)c1c(cccc1)Cl
• Canonical SMILES: O=C(N(C(c1ccccc1Cl)CN1CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3
• InChIKey: CWZVLSCPBKADAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• IUPAC传统名: benzyl N-[1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-N-methylcarbamate
• 别名: [1-(2-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): 2.3324585
• LogD (pH = 7.4): 4.054382
• Log P: 4.573555
• 摩尔折射率: 105.1432 cm^3
• 极化性: 41.052044 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%