2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 621442
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c26-16(12-25-19(27)14-6-2-1-5-13(14)11-22-25)21-10-8-17-23-18(24-28-17)15-7-3-4-9-20-15/h1-7,9,11H,8,10,12H2,(H,21,26)
• InChIKey: RSCKQWPAXZLKJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.543369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.727545
• LogD (pH = 7.4): 1.727545
• Log P: 1.727545
• 摩尔折射率: 112.015 cm^3
• 极化性: 37.706615 Å^3
• 极化表面积: 113.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.25
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 6