N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,4-dimethylbenzene-1-sulfonamide

• ChemBase编号: 454174
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C)S(=O)(=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O3S/c1-13-6-7-18(14(2)8-13)26(24,25)21-17-10-19(23)22(12-17)11-15-4-3-5-16(20)9-15/h3-9,17,21H,10-12H2,1-2H3
• InChIKey: SWNDCMMVRBFYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,4-dimethylbenzene-1-sulfonamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,4-dimethylbenzenesulfonamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2,4-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.595547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9406152
• LogD (pH = 7.4): 2.940373
• Log P: 2.9406183
• 摩尔折射率: 98.1248 cm^3
• 极化性: 38.10636 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.62
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4