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

• ChemBase编号: 575978
• 分子式: C24H23N3O4S2
• 平均质量: 481.58712
• 单一同位素质量: 481.11299823
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2ccc(cc2)OC)cc(c1)NCc1sc2c(c1)cccc2)NC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(NCc2cc3c(s2)cccc3)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C24H23N3O4S2/c1-25-33(29,30)22-13-17(24(28)27-18-7-9-20(31-2)10-8-18)11-19(14-22)26-15-21-12-16-5-3-4-6-23(16)32-21/h3-14,25-26H,15H2,1-2H3,(H,27,28)
• InChIKey: LEHUOAKNHCIZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.942831
• LogD (pH = 7.4): 3.9417663
• Log P: 3.9428816
• 摩尔折射率: 133.0399 cm^3
• 极化性: 51.303326 Å^3
• 极化表面积: 96.53 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: 5
• 质子供体: 3
• Log P: 4.06
• LOG S: -6.33
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6