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

• ChemBase编号: 848630
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1n(Cc2onc(n2)C2COCC2)nc(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H20N4O3/c27-22-18-9-5-4-8-17(18)19(12-15-6-2-1-3-7-15)24-26(22)13-20-23-21(25-29-20)16-10-11-28-14-16/h1-9,16H,10-14H2
• InChIKey: HRQZTUNCYNKHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-benzyl-2-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phthalazin-1-one
• 别名: 4-benzyl-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): 3.171942
• LogD (pH = 7.4): 3.171942
• Log P: 3.171942
• 摩尔折射率: 108.7907 cm^3
• 极化性: 40.233562 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.5
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5