3-[(2,2-dichlorocyclopropyl)methyl]-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 81266
• 分子式: C7H8Cl2N2O
• 平均质量: 207.05722
• 单一同位素质量: 206.00136825
• SMILES: n1c(C)onc1CC1C(C1)(Cl)Cl
• Canonical SMILES: Cc1onc(n1)CC1CC1(Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2O/c1-4-10-6(11-12-4)2-5-3-7(5,8)9/h5H,2-3H2,1H3
• InChIKey: LTIVZCZHXZVVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-dichlorocyclopropyl)methyl]-5-methyl-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2,2-dichlorocyclopropyl)methyl]-5-methyl-1,2,4-oxadiazole
• 别名: 3-[(2,2-dichlorocyclopropyl)methyl]-5-methyl-1,2,4-oxadiazole

登记号

• MDL号: MFCD02089611
• PubChem SID: 162068385
• PubChem CID: 2777137

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0262017
• LogD (pH = 7.4): 2.0262022
• Log P: 2.0262022
• 摩尔折射率: 48.0141 cm^3
• 极化性: 17.6298 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true