2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide

• ChemBase编号: 520602
• 分子式: C22H20F3N5O3
• 平均质量: 459.4211096
• 单一同位素质量: 459.15182419
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)CN1C(=O)OCC1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C22H20F3N5O3/c23-22(24,25)15-5-3-4-14(10-15)11-27-20-16-6-1-2-7-17(16)28-18(29-20)12-26-19(31)13-30-8-9-33-21(30)32/h1-7,10H,8-9,11-13H2,(H,26,31)(H,27,28,29)
• InChIKey: XSVRGYRVUSOKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3244913
• LogD (pH = 7.4): 3.3347962
• Log P: 3.3349314
• 摩尔折射率: 114.6768 cm^3
• 极化性: 43.12505 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.95
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7