3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide

• ChemBase编号: 578067
• 分子式: C23H22F3N3O4S
• 平均质量: 493.4986896
• 单一同位素质量: 493.12831186
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: O=C(c1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)NS(=O)(=O)C)Nc1ccccc1
• InChI: InChI=1S/C23H22F3N3O4S/c1-34(31,32)29-20-12-17(11-18(13-20)22(30)28-19-5-3-2-4-6-19)15-27-14-16-7-9-21(10-8-16)33-23(24,25)26/h2-13,27,29H,14-15H2,1H3,(H,28,30)
• InChIKey: OELZYGNAXASPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide
• IUPAC传统名: 3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide
• 别名: 3-[(methylsulfonyl)amino]-N-phenyl-5-({[4-(trifluoromethoxy)benzyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.019163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6821177
• LogD (pH = 7.4): 3.401703
• Log P: 3.7757626
• 摩尔折射率: 119.2056 cm^3
• 极化性: 46.64944 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.23
• LOG S: -5.19
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 8