5-{10,10-dichlorotricyclo[7.1.0.04,6]decan-5-yl}-3-ethyl-1,2,4-oxadiazole

• ChemBase编号: 698912
• 分子式: C14H18Cl2N2O
• 平均质量: 301.21152
• 单一同位素质量: 300.07961857
• SMILES: C1(C2C1CCC1C(c3nc(no3)CC)C1CC2)(Cl)Cl
• Canonical SMILES: CCc1noc(n1)C1C2C1CCC1C(CC2)C1(Cl)Cl
• InChI: InChI=1S/C14H18Cl2N2O/c1-2-11-17-13(19-18-11)12-7-3-5-9-10(14(9,15)16)6-4-8(7)12/h7-10,12H,2-6H2,1H3
• InChIKey: AXJUXMMNIGGKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decan-5-yl}-3-ethyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decan-5-yl}-3-ethyl-1,2,4-oxadiazole
• 别名: 5-(10,10-dichlorotricyclo[7.1.0.0~4,6~]dec-5-yl)-3-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2088275
• LogD (pH = 7.4): 4.2088275
• Log P: 4.2088275
• 摩尔折射率: 76.3267 cm^3
• 极化性: 28.943674 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.45
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 2