N-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 818720
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: N1(C(C(=O)N(Cc2ccc(F)cc2)CC)C)C(=O)CCC1
• Canonical SMILES: CCN(C(=O)C(N1CCCC1=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O2/c1-3-18(11-13-6-8-14(17)9-7-13)16(21)12(2)19-10-4-5-15(19)20/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: OTIJJJOOFYYQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-ethyl-N-(4-fluorobenzyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5552068
• LogD (pH = 7.4): 1.5552069
• Log P: 1.5552069
• 摩尔折射率: 78.9263 cm^3
• 极化性: 30.112673 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5