3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase编号: 289174
• 分子式: C16H10ClF3N2O3
• 平均质量: 370.7104096
• 单一同位素质量: 370.03320453
• SMILES: O=c1oc(c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O
• Canonical SMILES: Clc1ccc(c(c1)Cn1nc(oc1=O)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C16H10ClF3N2O3/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20/h1-7,23H,8H2
• InChIKey: QKOWACXSXTXRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC传统名: 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one
• 别名: 3-(5-Chloro-2-hydroxybenzyl)-5-(4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one

登记号

• CAS号: 202821-81-6
• PubChem SID: 180674705
• PubChem CID: 10474339

理论计算性质

• Acid pKa: 8.640455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7877746
• LogD (pH = 7.4): 4.763972
• Log P: 4.788087
• 摩尔折射率: 84.155 cm^3
• 极化性: 31.09329 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%