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

• ChemBase编号: 864604
• 分子式: C16H11N5O2
• 平均质量: 305.29084
• 单一同位素质量: 305.09127462
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(no1)c1ccncc1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H11N5O2/c22-16-13-4-2-1-3-12(13)9-18-21(16)10-14-19-15(20-23-14)11-5-7-17-8-6-11/h1-9H,10H2
• InChIKey: OXQGMYBAWBEUEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}phthalazin-1-one
• 别名: 2-{[3-(4-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): 2.1812496
• LogD (pH = 7.4): 2.181791
• Log P: 2.181798
• 摩尔折射率: 94.8841 cm^3
• 极化性: 30.935097 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: 1.55
• LOG S: -2.75
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3