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

• ChemBase编号: 794266
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)Cn1cnc2c(c1=O)cccc2)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c1-24(10-16-22-18(23-28-16)15-8-4-5-9-20-15)17(26)11-25-12-21-14-7-3-2-6-13(14)19(25)27/h2-9,12H,10-11H2,1H3
• InChIKey: RNZQLVRAIPEHEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.18841
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2258366
• LogD (pH = 7.4): 1.2269516
• Log P: 1.2269658
• 摩尔折射率: 112.9342 cm^3
• 极化性: 37.69874 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: 0.88
• LOG S: -2.7
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5