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

• ChemBase编号: 377604
• 分子式: C18H12N6O2
• 平均质量: 344.32688
• 单一同位素质量: 344.10217365
• SMILES: n1(c(=O)c2c(cn1)cccc2)Cc1nc(no1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=c1n(ncc2c1cccc2)Cc1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H12N6O2/c25-18-13-4-2-1-3-12(13)8-21-24(18)9-16-22-17(23-26-16)11-5-6-14-15(7-11)20-10-19-14/h1-8,10H,9H2,(H,19,20)
• InChIKey: KOEDUSMAPHDNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.506067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.45745
• LogD (pH = 7.4): 2.707433
• Log P: 2.7121863
• 摩尔折射率: 105.9515 cm^3
• 极化性: 36.12926 Å^3
• 极化表面积: 100.27 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: 1
• Log P: 1.98
• LOG S: -3.39
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 3