2-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase编号: 817529
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)CC(NC(=O)C(CC)CC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCC(C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C17H23FN2O2/c1-3-13(4-2)17(22)19-15-9-16(21)20(11-15)10-12-6-5-7-14(18)8-12/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,19,22)
• InChIKey: HRHKZVNGGMSQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• IUPAC传统名: 2-ethyl-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• 别名: 2-ethyl-N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.919152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4368699
• LogD (pH = 7.4): 2.4368699
• Log P: 2.4368699
• 摩尔折射率: 82.6958 cm^3
• 极化性: 31.946815 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4