N-{2-[(1-ethyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide

• ChemBase编号: 660588
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: C1(C(=O)NCCNC(=O)c2ccc(cc2)F)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O3/c1-2-20-10-12(9-14(20)21)16(23)19-8-7-18-15(22)11-3-5-13(17)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: QNSVMVLPYAZWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-ethyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[(1-ethyl-5-oxopyrrolidin-3-yl)formamido]ethyl}-4-fluorobenzamide
• 别名: 1-ethyl-N-{2-[(4-fluorobenzoyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.40619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18500094
• LogD (pH = 7.4): -0.18500072
• Log P: -0.18500069
• 摩尔折射率: 82.9885 cm^3
• 极化性: 31.187017 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.87
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6