4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole

• ChemBase编号: 81160
• 分子式: C17H12Cl3NO
• 平均质量: 352.64228
• 单一同位素质量: 350.99844705
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(c1ccccc1)Cl
• Canonical SMILES: Cc1onc(c1C(c1ccccc1)Cl)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H12Cl3NO/c1-10-14(16(20)11-6-3-2-4-7-11)17(21-22-10)15-12(18)8-5-9-13(15)19/h2-9,16H,1H3
• InChIKey: VFLLEPGFEZXGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole
• 别名: 4-[chloro(phenyl)methyl]-3-(2,6-dichlorophenyl)-5-methylisoxazole

登记号

• MDL号: MFCD00104535
• PubChem SID: 162068279
• PubChem CID: 2777003

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.149999
• LogD (pH = 7.4): 6.1499996
• Log P: 6.1499996
• 摩尔折射率: 91.1732 cm^3
• 极化性: 36.04111 Å^3
• 极化表面积: 26.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false