3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide

• ChemBase编号: 391514
• 分子式: C25H24N4O3S2
• 平均质量: 492.61306
• 单一同位素质量: 492.12898265
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1c2ncccc2ccc1)NC
• Canonical SMILES: CSc1cccc(c1)NC(=O)c1cc(NCc2cccc3c2nccc3)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C25H24N4O3S2/c1-26-34(31,32)23-13-19(25(30)29-20-9-4-10-22(14-20)33-2)12-21(15-23)28-16-18-7-3-6-17-8-5-11-27-24(17)18/h3-15,26,28H,16H2,1-2H3,(H,29,30)
• InChIKey: FVRRQYSKUIKTSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• IUPAC传统名: 3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• 别名: 3-[(methylamino)sulfonyl]-N-[3-(methylthio)phenyl]-5-[(8-quinolinylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 9.937381
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8607597
• LogD (pH = 7.4): 3.8766246
• Log P: 3.8779604
• 摩尔折射率: 140.1327 cm^3
• 极化性: 54.118866 Å^3
• 极化表面积: 100.19 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: 3.5
• LOG S: -6.67
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 6