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

• ChemBase编号: 466984
• 分子式: C21H17F3N6O2
• 平均质量: 442.3938896
• 单一同位素质量: 442.13650847
• SMILES: c1(nonc1C)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nonc1C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C21H17F3N6O2/c1-12-18(30-32-29-12)20(31)26-11-17-27-16-8-3-2-7-15(16)19(28-17)25-10-13-5-4-6-14(9-13)21(22,23)24/h2-9H,10-11H2,1H3,(H,26,31)(H,25,27,28)
• InChIKey: OGTPSUROSKRKMJ-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}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.479969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.751193
• LogD (pH = 7.4): 3.7614622
• Log P: 3.7616282
• 摩尔折射率: 112.5826 cm^3
• 极化性: 40.873226 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.82
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6