4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 834587
• 分子式: C14H12N4O3
• 平均质量: 284.27008
• 单一同位素质量: 284.09094026
• SMILES: c1(c2nc(no2)C2COCC2)n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C14H12N4O3/c19-13-10-4-2-1-3-9(10)11(16-17-13)14-15-12(18-21-14)8-5-6-20-7-8/h1-4,8H,5-7H2,(H,17,19)
• InChIKey: JSEFFQHGXKZDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-2H-phthalazin-1-one
• 别名: 4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.820884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.475737
• LogD (pH = 7.4): 1.4755884
• Log P: 1.4757389
• 摩尔折射率: 74.8824 cm^3
• 极化性: 27.03691 Å^3
• 极化表面积: 89.61 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.91
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 2