3-{[(4-methoxy-3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide

• ChemBase编号: 518934
• 分子式: C24H27N3O4S2
• 平均质量: 485.61888
• 单一同位素质量: 485.14429836
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1cc(c(cc1)OC)C)NC
• Canonical SMILES: COc1ccc(cc1C)CNc1cc(cc(c1)S(=O)(=O)NC)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C24H27N3O4S2/c1-16-10-17(8-9-23(16)31-3)15-26-20-11-18(12-22(14-20)33(29,30)25-2)24(28)27-19-6-5-7-21(13-19)32-4/h5-14,25-26H,15H2,1-4H3,(H,27,28)
• InChIKey: KEXBCSDYISUQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methoxy-3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• IUPAC传统名: 3-{[(4-methoxy-3-methylphenyl)methyl]amino}-5-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]benzamide
• 别名: 3-[(4-methoxy-3-methylbenzyl)amino]-5-[(methylamino)sulfonyl]-N-[3-(methylthio)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.937422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.0759625
• LogD (pH = 7.4): 4.07494
• Log P: 4.076056
• 摩尔折射率: 137.7158 cm^3
• 极化性: 51.79213 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.03
• LOG S: -6.55
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6