1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 574928
• 分子式: C24H21F3N4O2S
• 平均质量: 486.5093496
• 单一同位素质量: 486.13373159
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H21F3N4O2S/c25-24(26,27)19-10-6-9-18(13-19)14-28-23-20-11-4-5-12-21(20)30-22(31-23)15-29-34(32,33)16-17-7-2-1-3-8-17/h1-13,29H,14-16H2,(H,28,30,31)
• InChIKey: WFOGMDMIBZAADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.232632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.156338
• LogD (pH = 7.4): 5.160343
• Log P: 5.1663094
• 摩尔折射率: 125.6594 cm^3
• 极化性: 48.155693 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.57
• LOG S: -7.59
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7