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

• ChemBase编号: 194579
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)O)OC)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(Nc2c(C1=O)cccc2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H20N2O4/c1-27-16-10-8-15(9-11-16)24-21(14-7-12-19(25)20(13-14)28-2)23-18-6-4-3-5-17(18)22(24)26/h3-13,21,23,25H,1-2H3
• InChIKey: NNJJPSNZCWKPEW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250489
• PubChem CID: 3141728

理论计算性质

• Acid pKa: 9.902576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3118763
• LogD (pH = 7.4): 4.3105397
• Log P: 4.311893
• 摩尔折射率: 107.1897 cm^3
• 极化性: 40.41464 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: Rare Derivatives of Natural Compounds