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

• ChemBase编号: 863013
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CSc1ccccc1
• InChI: InChI=1S/C19H19FN2O2S/c20-15-6-4-5-14(9-15)11-22-12-16(10-19(22)24)21-18(23)13-25-17-7-2-1-3-8-17/h1-9,16H,10-13H2,(H,21,23)
• InChIKey: UEKYIHVDHHYFEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.579654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2956686
• LogD (pH = 7.4): 2.2956686
• Log P: 2.2956686
• 摩尔折射率: 96.6978 cm^3
• 极化性: 37.209957 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: 3.74
• LOG S: -3.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6