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

• ChemBase编号: 442738
• 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(on1)C1OCCC1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H14N4O3/c20-15-11-5-2-1-4-10(11)8-16-19(15)9-13-17-14(22-18-13)12-6-3-7-21-12/h1-2,4-5,8,12H,3,6-7,9H2
• InChIKey: YYBBACJJDGJDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}phthalazin-1-one
• 别名: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-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): 1.8924409
• LogD (pH = 7.4): 1.8924409
• Log P: 1.8924409
• 摩尔折射率: 79.994 cm^3
• 极化性: 28.942638 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: -0.02
• LOG S: -2.67
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3