3,5-dimethyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,2-oxazole-4-sulfonamide

• ChemBase编号: 456318
• 分子式: C22H20F3N5O3S
• 平均质量: 491.4861096
• 单一同位素质量: 491.12389519
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1noc(c1S(=O)(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)C
• InChI: InChI=1S/C22H20F3N5O3S/c1-13-20(14(2)33-30-13)34(31,32)27-12-19-28-18-9-4-3-8-17(18)21(29-19)26-11-15-6-5-7-16(10-15)22(23,24)25/h3-10,27H,11-12H2,1-2H3,(H,26,28,29)
• InChIKey: ZMZWNOZLGUEXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.335155
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.130083
• LogD (pH = 7.4): 4.096997
• Log P: 4.1405067
• 摩尔折射率: 122.2552 cm^3
• 极化性: 45.941 Å^3
• 极化表面积: 110.01 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: 7
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.84
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6