N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4-difluorobenzene-1-sulfonamide

• ChemBase编号: 510791
• 分子式: C15H20F2N2O3S
• 平均质量: 346.3927064
• 单一同位素质量: 346.11626995
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O3S/c1-15(2,3)9-19-8-11(7-14(19)20)18-23(21,22)13-5-4-10(16)6-12(13)17/h4-6,11,18H,7-9H2,1-3H3
• InChIKey: BPKBFTYSXWAIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4-difluorobenzene-1-sulfonamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2,4-difluorobenzenesulfonamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2,4-difluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.263728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9536458
• LogD (pH = 7.4): 1.9053277
• Log P: 1.9543083
• 摩尔折射率: 81.7885 cm^3
• 极化性: 32.16277 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: 3.87
• LOG S: -2.36
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4