N-[2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide

• ChemBase编号: 227924
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)CCc1ccc(cc1)OC)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCCn1c(C)nc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H27N3O5/c1-15-25-19-14-21(31-4)20(30-3)13-18(19)23(28)26(15)12-11-24-22(27)10-7-16-5-8-17(29-2)9-6-16/h5-6,8-9,13-14H,7,10-12H2,1-4H3,(H,24,27)
• InChIKey: FHQWJSBMHJOMHK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283834
• PubChem CID: 71755043

理论计算性质

• Acid pKa: 14.959383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8234584
• LogD (pH = 7.4): 1.8248562
• Log P: 1.824874
• 摩尔折射率: 118.3927 cm^3
• 极化性: 44.412292 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 9
• 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