2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(pyridin-3-yl)acetamide

• ChemBase编号: 227031
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Cn1c(C)nc2c(c1=O)cc(cc2)O)Nc1cccnc1
• InChI: InChI=1S/C16H14N4O3/c1-10-18-14-5-4-12(21)7-13(14)16(23)20(10)9-15(22)19-11-3-2-6-17-8-11/h2-8,21H,9H2,1H3,(H,19,22)
• InChIKey: PANMSZWGDCNLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164282941
• PubChem CID: 71754172

理论计算性质

• Acid pKa: 8.650372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35368922
• LogD (pH = 7.4): 0.36420164
• Log P: 0.388164
• 摩尔折射率: 86.4725 cm^3
• 极化性: 31.045126 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds