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

• ChemBase编号: 443471
• 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)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)Cn1ncc2c(c1=O)cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c1-24(11-16-22-18(23-28-16)15-8-4-5-9-20-15)17(26)12-25-19(27)14-7-3-2-6-13(14)10-21-25/h2-10H,11-12H2,1H3
• InChIKey: CMTHAPKWSLHCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.565574
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7723515
• LogD (pH = 7.4): 1.7723516
• Log P: 1.7723516
• 摩尔折射率: 112.2123 cm^3
• 极化性: 37.7059 Å^3
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.63
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5