6-hydroxy-3-(4-methoxyphenyl)-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 219966
• 分子式: C16H14N2O3
• 平均质量: 282.29396
• 单一同位素质量: 282.10044232
• SMILES: c1(=O)n(c(nc2c1cc(cc2)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C16H14N2O3/c1-10-17-15-8-5-12(19)9-14(15)16(20)18(10)11-3-6-13(21-2)7-4-11/h3-9,19H,1-2H3
• InChIKey: JYUKYPTWWNJYBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275876
• PubChem CID: 17571832

理论计算性质

• Acid pKa: 8.578186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1934779
• LogD (pH = 7.4): 2.166134
• Log P: 2.1938384
• 摩尔折射率: 80.5083 cm^3
• 极化性: 29.716946 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 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