N,N-dimethyl-3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 413037
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NCc1nc2c(s1)CCCC2)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H21N3O3S2/c1-20(2)17(21)12-6-5-7-13(10-12)25(22,23)18-11-16-19-14-8-3-4-9-15(14)24-16/h5-7,10,18H,3-4,8-9,11H2,1-2H3
• InChIKey: UNEVTIZGJBOASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N,N-dimethyl-3-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)sulfamoyl]benzamide
• 别名: N,N-dimethyl-3-{[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.860133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0155761
• LogD (pH = 7.4): 2.0146508
• Log P: 2.015987
• 摩尔折射率: 98.1289 cm^3
• 极化性: 37.868736 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: 2.3
• LOG S: -3.93
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4