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

• ChemBase编号: 846381
• 分子式: C23H19F3N4O2S
• 平均质量: 472.4827696
• 单一同位素质量: 472.11808153
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H19F3N4O2S/c24-23(25,26)17-8-6-7-16(13-17)14-27-22-19-11-4-5-12-20(19)29-21(30-22)15-28-33(31,32)18-9-2-1-3-10-18/h1-13,28H,14-15H2,(H,27,29,30)
• InChIKey: HRUIRRBKDHOGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.160647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.310206
• LogD (pH = 7.4): 5.319234
• Log P: 5.320047
• 摩尔折射率: 121.072 cm^3
• 极化性: 46.29064 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.76
• LOG S: -7.21
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6