2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase编号: 194029
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(Nc2c(C1=O)cccc2)c1c(cc(cc1)OC)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(Nc2c(C1=O)cccc2)c1ccc(cc1O)OC
• InChI: InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3
• InChIKey: UPXMYVPGRWFYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC传统名: 2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

登记号

• PubChem SID: 164249939
• PubChem CID: 3846487

理论计算性质

• Acid pKa: 9.010828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.31176
• LogD (pH = 7.4): 4.3014517
• Log P: 4.311893
• 摩尔折射率: 107.1897 cm^3
• 极化性: 40.413456 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 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