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

• ChemBase编号: 490415
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(Cc2onc(n2)C2COCC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H16N4O3/c1-10-12-4-2-3-5-13(12)16(21)20(18-10)8-14-17-15(19-23-14)11-6-7-22-9-11/h2-5,11H,6-9H2,1H3
• InChIKey: ONDNQMMXYNDBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phthalazin-1-one
• 别名: 4-methyl-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): 1.3658246
• LogD (pH = 7.4): 1.3658246
• Log P: 1.3658246
• 摩尔折射率: 84.0688 cm^3
• 极化性: 30.696707 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: -0.06
• LOG S: -2.74
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3