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

• ChemBase编号: 523001
• 分子式: C22H18F3N5O2
• 平均质量: 441.4058296
• 单一同位素质量: 441.1412595
• SMILES: c1(C(=O)NCc2nc(c3c(n2)cccc3)NCc2cc(C(F)(F)F)ccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C22H18F3N5O2/c1-13-19(32-12-28-13)21(31)27-11-18-29-17-8-3-2-7-16(17)20(30-18)26-10-14-5-4-6-15(9-14)22(23,24)25/h2-9,12H,10-11H2,1H3,(H,27,31)(H,26,29,30)
• InChIKey: JAGHJBFJICCXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.463555
• LogD (pH = 7.4): 3.4738276
• Log P: 3.4739745
• 摩尔折射率: 113.1709 cm^3
• 极化性: 41.683132 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 3.25
• LOG S: -6.99
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6