2-ethoxy-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 785670
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(c1c(OCC)cccc1)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: CCOc1ccccc1C(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-2-27-19-6-4-3-5-18(19)21(26)23-17-13-20(25)24(14-17)12-11-15-7-9-16(22)10-8-15/h3-10,17H,2,11-14H2,1H3,(H,23,26)
• InChIKey: LKJKSBVXYRFNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 2-ethoxy-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 2-ethoxy-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.226753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6461828
• LogD (pH = 7.4): 2.6461828
• Log P: 2.6461828
• 摩尔折射率: 100.9297 cm^3
• 极化性: 38.321808 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7