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

• ChemBase编号: 360774
• 分子式: C24H22F3N5O2
• 平均质量: 469.4589896
• 单一同位素质量: 469.17255963
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1onc(c1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)C
• InChI: InChI=1S/C24H22F3N5O2/c1-14(2)20-11-19(32-34-20)23(33)29-13-21-30-18-9-4-3-8-17(18)22(31-21)28-12-15-6-5-7-16(10-15)24(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,29,33)(H,28,30,31)
• InChIKey: WIRZXVUFCCAIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.149229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.297878
• LogD (pH = 7.4): 5.3081565
• Log P: 5.308296
• 摩尔折射率: 123.2078 cm^3
• 极化性: 45.337883 Å^3
• 极化表面积: 92.94 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: 4.88
• LOG S: -8.23
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6