N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 624810
• 分子式: C12H15N3O3S2
• 平均质量: 313.3958
• 单一同位素质量: 313.05548336
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15N3O3S2/c1-15(2)20(17,18)6-5-13-12(16)9-3-4-10-11(7-9)19-8-14-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,16)
• InChIKey: DNMKHZUBOSBUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08048032
• LogD (pH = 7.4): 0.08055405
• Log P: 0.080555014
• 摩尔折射率: 77.1189 cm^3
• 极化性: 31.187763 Å^3
• 极化表面积: 79.37 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: 0.57
• LOG S: -1.97
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4