N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,6-difluoro-N-methylbenzene-1-sulfonamide

• ChemBase编号: 711491
• 分子式: C14H16F2N2O2S2
• 平均质量: 346.4158464
• 单一同位素质量: 346.0621262
• SMILES: S(=O)(=O)(c1c(F)cccc1F)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(S(=O)(=O)c1c(F)cccc1F)C)C)C
• InChI: InChI=1S/C14H16F2N2O2S2/c1-8(13-9(2)21-10(3)17-13)18(4)22(19,20)14-11(15)6-5-7-12(14)16/h5-8H,1-4H3
• InChIKey: QTHLHLSTPQCBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,6-difluoro-N-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2,6-difluoro-N-methylbenzenesulfonamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2,6-difluoro-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1113098
• LogD (pH = 7.4): 3.1144204
• Log P: 3.1144602
• 摩尔折射率: 81.7318 cm^3
• 极化性: 31.540884 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.93
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3