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

• ChemBase编号: 757557
• 分子式: C13H16Cl2N2O
• 平均质量: 287.18494
• 单一同位素质量: 286.0639685
• SMILES: C1(C2C1CCC1C(c3nc(no3)C)C1CC2)(Cl)Cl
• Canonical SMILES: ClC1(Cl)C2C1CCC1C(CC2)C1c1onc(n1)C
• InChI: InChI=1S/C13H16Cl2N2O/c1-6-16-12(18-17-6)11-7-2-4-9-10(13(9,14)15)5-3-8(7)11/h7-11H,2-5H2,1H3
• InChIKey: OPOWSGPYLQVZGN-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-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{10,10-dichlorotricyclo[7.1.0.0^4,^6]decan-5-yl}-3-methyl-1,2,4-oxadiazole
• 别名: 5-(10,10-dichlorotricyclo[7.1.0.0~4,6~]dec-5-yl)-3-methyl-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): 3.5598574
• LogD (pH = 7.4): 3.5598576
• Log P: 3.5598576
• 摩尔折射率: 71.6998 cm^3
• 极化性: 27.120079 Å^3
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.9
• 极化表面积: 38.92 Å^2
• 可自由旋转的化学键: 1