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

• ChemBase编号: 535885
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-10(2)7-14-17-13(18-21-14)9-19-15(20)12-6-4-3-5-11(12)8-16-19/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: FESKOLIDBCUXOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9493654
• LogD (pH = 7.4): 2.9493654
• Log P: 2.9493654
• 摩尔折射率: 80.0308 cm^3
• 极化性: 28.852425 Å^3
• 极化表面积: 71.59 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.73
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4