3-{5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 511971
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: c1(nc(on1)COCC1OCCC1)c1nnccc1
• Canonical SMILES: C1COC(C1)COCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C12H14N4O3/c1-4-10(15-13-5-1)12-14-11(19-16-12)8-17-7-9-3-2-6-18-9/h1,4-5,9H,2-3,6-8H2
• InChIKey: BFSCCXWLECPORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(tetrahydro-2-furanylmethoxy)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.4618521
• LogD (pH = 7.4): 0.4618538
• Log P: 0.46185383
• 摩尔折射率: 78.5684 cm^3
• 极化性: 25.724047 Å^3
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 0.25
• LOG S: -2.64
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7