N-[1-(2-chlorophenyl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 384596
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1C(Cc2occc2)(CCC(=O)NC(c2c(Cl)cccc2)C)CCC1=O
• Canonical SMILES: O=C(NC(c1ccccc1Cl)C)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C20H23ClN2O3/c1-14(16-6-2-3-7-17(16)21)22-18(24)8-10-20(11-9-19(25)23-20)13-15-5-4-12-26-15/h2-7,12,14H,8-11,13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: GAXQNVHVVDZRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.239947
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4140894
• LogD (pH = 7.4): 2.414089
• Log P: 2.4140894
• 摩尔折射率: 99.7807 cm^3
• 极化性: 38.778923 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.16
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7