3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)propanamide

• ChemBase编号: 221405
• 分子式: C21H22N4O6
• 平均质量: 426.42258
• 单一同位素质量: 426.15393444
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)Nc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C21H22N4O6/c1-30-17-9-15-16(10-18(17)31-2)23-12-25(21(15)29)11-20(28)22-8-7-19(27)24-13-3-5-14(26)6-4-13/h3-6,9-10,12,26H,7-8,11H2,1-2H3,(H,22,28)(H,24,27)
• InChIKey: CGGRIALBUCUZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)propanamide
• IUPAC传统名: 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(4-hydroxyphenyl)propanamide

登记号

• PubChem SID: 164277315
• PubChem CID: 29147277

理论计算性质

• Acid pKa: 9.460643
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.37296417
• LogD (pH = 7.4): 0.36977983
• Log P: 0.3735247
• 摩尔折射率: 114.5682 cm^3
• 极化性: 41.93386 Å^3
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 8
• 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