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

• ChemBase编号: 436179
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1n(Cc2onc(n2)C2COCC2)nc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-21-17-9-5-4-8-16(17)19(14-6-2-1-3-7-14)23-25(21)12-18-22-20(24-28-18)15-10-11-27-13-15/h1-9,15H,10-13H2
• InChIKey: ZIGHYCZSQCFBAR-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}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylphthalazin-1-one
• 别名: 4-phenyl-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): 3.2091641
• LogD (pH = 7.4): 3.2091641
• Log P: 3.2091641
• 摩尔折射率: 104.2415 cm^3
• 极化性: 38.3846 Å^3
• 极化表面积: 80.82 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: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4