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

• ChemBase编号: 656636
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1nn(Cc2onc(n2)c2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H13N5O2/c1-11-12-6-2-3-7-13(12)17(23)22(20-11)10-15-19-16(21-24-15)14-8-4-5-9-18-14/h2-9H,10H2,1H3
• InChIKey: SIKABBNTMYGFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3325577
• LogD (pH = 7.4): 2.3325577
• Log P: 2.3325577
• 摩尔折射率: 98.3309 cm^3
• 极化性: 32.779804 Å^3
• 极化表面积: 84.48 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: 1.14
• LOG S: -2.5
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3