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

• ChemBase编号: 854103
• 分子式: C14H17FN2O2S
• 平均质量: 296.3603832
• 单一同位素质量: 296.09947701
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC)Cc1cc(F)ccc1
• Canonical SMILES: CSCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C14H17FN2O2S/c1-20-9-13(18)16-12-6-14(19)17(8-12)7-10-3-2-4-11(15)5-10/h2-5,12H,6-9H2,1H3,(H,16,18)
• InChIKey: QEUMNBCDUJXKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.14
• LOG S: -2.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 76.7726 cm^3
• 极化性: 29.51662 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.561041
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9177851
• LogD (pH = 7.4): 0.9177851
• Log P: 0.9177851