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

• ChemBase编号: 776493
• 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(CCc2c(ncs2)C)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCc1scnc1C
• InChI: InChI=1S/C14H16FN3O3S2/c1-9-13(22-8-17-9)5-6-18(2)14(19)11-7-10(23(16,20)21)3-4-12(11)15/h3-4,7-8H,5-6H2,1-2H3,(H2,16,20,21)
• InChIKey: BTIXESKCWSRCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9553455
• LogD (pH = 7.4): 0.9529902
• Log P: 0.9557076
• 摩尔折射率: 86.3661 cm^3
• 极化性: 32.93931 Å^3
• 极化表面积: 93.36 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: 1
• Log P: -0.29
• LOG S: -2.87
• 极化表面积: 93.36 Å^2
• 可自由旋转的化学键: 5