3-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 646139
• 分子式: C15H12N4O3
• 平均质量: 296.28078
• 单一同位素质量: 296.09094026
• SMILES: c1(nc(on1)CCc1cc2c(OCO2)cc1)c1nnccc1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12N4O3/c1-2-11(18-16-7-1)15-17-14(22-19-15)6-4-10-3-5-12-13(8-10)21-9-20-12/h1-3,5,7-8H,4,6,9H2
• InChIKey: VDVLNVHUKPVPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2881591
• LogD (pH = 7.4): 2.2881608
• Log P: 2.2881608
• 摩尔折射率: 88.9501 cm^3
• 极化性: 29.57353 Å^3
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.32
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 4