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

• ChemBase编号: 757756
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H18N4O2/c1-13(2)19-21-17(26-23-19)12-24-20(25)16-11-7-6-10-15(16)18(22-24)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
• InChIKey: RDGOQQWCNDWYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylphthalazin-1-one
• 别名: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.364843
• LogD (pH = 7.4): 4.3648434
• Log P: 4.3648434
• 摩尔折射率: 99.4472 cm^3
• 极化性: 36.55851 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: 2.8
• LOG S: -4.12
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4