2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

• ChemBase编号: 509131
• 分子式: C16H18FN3O3S2
• 平均质量: 383.4608232
• 单一同位素质量: 383.07736167
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc3c(s2)CCCC3)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H18FN3O3S2/c17-12-6-5-10(25(18,22)23)9-11(12)16(21)19-8-7-15-20-13-3-1-2-4-14(13)24-15/h5-6,9H,1-4,7-8H2,(H,19,21)(H2,18,22,23)
• InChIKey: FZFQJTGDFPLRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 2-fluoro-5-sulfamoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9475147
• LogD (pH = 7.4): 1.9456364
• Log P: 1.9483496
• 摩尔折射率: 93.2513 cm^3
• 极化性: 35.800602 Å^3
• 极化表面积: 102.15 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: 2
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5