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

• ChemBase编号: 526814
• 分子式: C23H25N3O3S2
• 平均质量: 455.5929
• 单一同位素质量: 455.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1cc(ccc1)C)NC
• Canonical SMILES: CSc1cccc(c1)NC(=O)c1cc(NCc2cccc(c2)C)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C23H25N3O3S2/c1-16-6-4-7-17(10-16)15-25-20-11-18(12-22(14-20)31(28,29)24-2)23(27)26-19-8-5-9-21(13-19)30-3/h4-14,24-25H,15H2,1-3H3,(H,26,27)
• InChIKey: JEWRKGXQIVQOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2336335
• LogD (pH = 7.4): 4.2326117
• Log P: 4.2337275
• 摩尔折射率: 131.2526 cm^3
• 极化性: 49.268604 Å^3
• 极化表面积: 87.3 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: 4
• 质子供体: 3
• Log P: 4.11
• LOG S: -6.53
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6