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

• ChemBase编号: 369637
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H14N4O3/c20-15-12-4-2-1-3-10(12)7-16-19(15)8-13-17-14(18-22-13)11-5-6-21-9-11/h1-4,7,11H,5-6,8-9H2
• InChIKey: VLIXVDZACPIJIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.602178
• LogD (pH = 7.4): 1.602178
• Log P: 1.602178
• 摩尔折射率: 80.25 cm^3
• 极化性: 28.869705 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.75
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3