4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-13-one

• ChemBase编号: 255016
• 分子式: C9H5F3N4O2
• 平均质量: 258.1568096
• 单一同位素质量: 258.03646008
• SMILES: n12c(nc(n1)C(F)(F)F)ncc1c2C(=O)OCC1
• Canonical SMILES: O=C1OCCc2c1n1nc(nc1nc2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N4O2/c10-9(11,12)7-14-8-13-3-4-1-2-18-6(17)5(4)16(8)15-7/h3H,1-2H2
• InChIKey: MWECDJQVERHWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• IUPAC传统名: 4-(trifluoromethyl)-12-oxa-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7-tetraen-13-one
• 别名: 2-(trifluoromethyl)-6,7-dihydro-9H-pyrano[4,3-e][1,2,4]triazolo[1,5-a]pyrimidin-9-one

登记号

• MDL号: MFCD09971381
• PubChem SID: 164310926
• PubChem CID: 28819071

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.529727
• LogD (pH = 7.4): 1.529727
• Log P: 1.529727
• 摩尔折射率: 64.4519 cm^3
• 极化性: 18.690159 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 185 - 187°C
• 疏水性(logP): 0.859

产品相关信息

• 纯度: 95%