3-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 121407
• 分子式: C9H8N2O2
• 平均质量: 176.17202
• 单一同位素质量: 176.05857751
• SMILES: n1(c(=O)c2c(nc1C)cccc2)O
• Canonical SMILES: On1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C9H8N2O2/c1-6-10-8-5-3-2-4-7(8)9(12)11(6)13/h2-5,13H,1H3
• InChIKey: SVWRTXYWBOQPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-hydroxy-2-methylquinazolin-4-one
• 别名: 3-hydroxy-2-methylquinazolin-4(3H)-one

登记号

• PubChem SID: 162215760
• PubChem CID: 351530

理论计算性质

• Acid pKa: 5.925674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6326004
• LogD (pH = 7.4): -0.66707295
• Log P: 0.7702588
• 摩尔折射率: 49.1545 cm^3
• 极化性: 17.467604 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true