2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 738132
• 分子式: C14H16FN3O3S2
• 平均质量: 357.4235432
• 单一同位素质量: 357.06171161
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2nc(cs2)C)C)C)c(cc1)F)N
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1cc(ccc1F)S(=O)(=O)N)C)C
• InChI: InChI=1S/C14H16FN3O3S2/c1-8-7-22-13(17-8)9(2)18(3)14(19)11-6-10(23(16,20)21)4-5-12(11)15/h4-7,9H,1-3H3,(H2,16,20,21)
• InChIKey: XAYXPDBUQAMPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• Log P: 0.67
• LOG S: -2.38
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 85.5375 cm^3
• 极化性: 32.939808 Å^3
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.549153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1763769
• LogD (pH = 7.4): 1.1738176
• Log P: 1.1765378