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

• ChemBase编号: 737368
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(no1)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1nn(Cc2onc(n2)c2ccc3c(c2)nc[nH]3)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H14N6O2/c1-11-13-4-2-3-5-14(13)19(26)25(23-11)9-17-22-18(24-27-17)12-6-7-15-16(8-12)21-10-20-15/h2-8,10H,9H2,1H3,(H,20,21)
• InChIKey: GLRHQNUUUGYCPM-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}-4-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}-4-methylphthalazin-1-one
• 别名: 2-{[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-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): 2.2210965
• LogD (pH = 7.4): 2.4710796
• Log P: 2.4758327
• 摩尔折射率: 109.7703 cm^3
• 极化性: 37.968613 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: 1.85
• LOG S: -3.38
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 3