3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase编号: 82276
• 分子式: C14H10Cl3N3O2S
• 平均质量: 390.6721
• 单一同位素质量: 388.95593062
• SMILES: n1c(C(Cl)(Cl)Cl)onc1c1ccc(cc1)OCc1csc(n1)C
• Canonical SMILES: Cc1scc(n1)COc1ccc(cc1)c1noc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H10Cl3N3O2S/c1-8-18-10(7-23-8)6-21-11-4-2-9(3-5-11)12-19-13(22-20-12)14(15,16)17/h2-5,7H,6H2,1H3
• InChIKey: KLVHMKGYMHDPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• 别名: 3-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-5-(trichloromethyl)-1,2,4-oxadiazole

登记号

• MDL号: MFCD00830781
• PubChem SID: 162069395
• PubChem CID: 2778314

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.545869
• LogD (pH = 7.4): 4.5464025
• Log P: 4.5464096
• 摩尔折射率: 102.2432 cm^3
• 极化性: 34.91628 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true