3-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 120156
• 分子式: C11H12N2O4
• 平均质量: 236.22398
• 单一同位素质量: 236.07970687
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)O
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)O)C
• InChI: InChI=1S/C11H12N2O4/c1-6-12-8-5-10(17-3)9(16-2)4-7(8)11(14)13(6)15/h4-5,15H,1-3H3
• InChIKey: WVGGWRQXRFVXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-hydroxy-6,7-dimethoxy-2-methylquinazolin-4-one
• 别名: 3-hydroxy-6,7-dimethoxy-2-methylquinazolin-4(3H)-one

登记号

• PubChem SID: 162214509
• PubChem CID: 52996972

理论计算性质

• Acid pKa: 5.9297543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31833595
• LogD (pH = 7.4): -0.9789576
• Log P: 0.45491624
• 摩尔折射率: 62.0809 cm^3
• 极化性: 22.568611 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true