3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 230254
• 分子式: C16H14N2O4S
• 平均质量: 330.35836
• 单一同位素质量: 330.06742794
• SMILES: n1(c(nc2c(c1=O)cc(cc2)O)S)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(S)nc2c(c1=O)cc(cc2)O
• InChI: InChI=1S/C16H14N2O4S/c1-21-13-6-3-9(7-14(13)22-2)18-15(20)11-8-10(19)4-5-12(11)17-16(18)23/h3-8,19H,1-2H3,(H,17,23)
• InChIKey: DIKRXZUCQBKOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-6-hydroxy-2-sulfanylquinazolin-4-one
• 别名: 3-(3,4-Dimethoxy-phenyl)-6-hydroxy-2-mercapto-3H-quinazolin-4-one

登记号

• MDL号: MFCD03965266
• PubChem SID: 164286164
• PubChem CID: 2386024

理论计算性质

• Acid pKa: 5.8679047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8812244
• LogD (pH = 7.4): 1.9917138
• Log P: 3.0230787
• 摩尔折射率: 90.2398 cm^3
• 极化性: 33.508423 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.492

产品相关信息

• 纯度: 95%