N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 635176
• 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)c2ccc(SC)cc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN2O2S/c1-25-17-8-4-14(5-9-17)19(24)21-16-10-18(23)22(12-16)11-13-2-6-15(20)7-3-13/h2-9,16H,10-12H2,1H3,(H,21,24)
• InChIKey: QRXKRBUWZWTDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(methylsulfanyl)benzamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.953403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7866018
• LogD (pH = 7.4): 2.786602
• Log P: 2.786602
• 摩尔折射率: 97.7218 cm^3
• 极化性: 36.994194 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: 3.55
• LOG S: -4.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4