3-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 453957
• 分子式: C22H21N5O4S2
• 平均质量: 483.56324
• 单一同位素质量: 483.10349618
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2ccc(cc2)OC)cc(c1)NCc1cc2c(nsn2)cc1)NC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(NCc2ccc3c(c2)nsn3)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C22H21N5O4S2/c1-23-33(29,30)19-11-15(22(28)25-16-4-6-18(31-2)7-5-16)10-17(12-19)24-13-14-3-8-20-21(9-14)27-32-26-20/h3-12,23-24H,13H2,1-2H3,(H,25,28)
• InChIKey: RXXAXPQSIWUJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(2,1,3-benzothiadiazol-5-ylmethyl)amino]-N-(4-methoxyphenyl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.937731
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.0779533
• LogD (pH = 7.4): 3.0769317
• Log P: 3.0780466
• 摩尔折射率: 130.3981 cm^3
• 极化性: 49.628246 Å^3
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.86
• LOG S: -5.43
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 6