N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide

• ChemBase编号: 791427
• 分子式: C15H20FN3O4S
• 平均质量: 357.4004032
• 单一同位素质量: 357.11585536
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H20FN3O4S/c1-3-19-9-12(7-15(19)21)18-14(20)8-17-24(22,23)13-5-4-11(16)6-10(13)2/h4-6,12,17H,3,7-9H2,1-2H3,(H,18,20)
• InChIKey: GNIIDBCULGIDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(4-fluoro-2-methylbenzenesulfonamido)acetamide
• 别名: N~1~-(1-ethyl-5-oxopyrrolidin-3-yl)-N~2~-[(4-fluoro-2-methylphenyl)sulfonyl]glycinamide

理论计算性质

JChem

• Acid pKa: 9.938714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.045765646
• LogD (pH = 7.4): -0.046862803
• Log P: -0.04575162
• 摩尔折射率: 86.0231 cm^3
• 极化性: 33.622192 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.13
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5