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

• ChemBase编号: 577662
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: N1(C(=O)CC(NC(=O)c2c(SC)cccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H19FN2O2S/c1-25-17-8-3-2-7-16(17)19(24)21-15-10-18(23)22(12-15)11-13-5-4-6-14(20)9-13/h2-9,15H,10-12H2,1H3,(H,21,24)
• InChIKey: AJWGJZZKSHTNPN-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)benzamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(methylsulfanyl)benzamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.535345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.786602
• LogD (pH = 7.4): 2.786602
• Log P: 2.786602
• 摩尔折射率: 97.7218 cm^3
• 极化性: 36.998524 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4