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

• ChemBase编号: 228101
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)Cc1ccccc1)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H23N3O4/c1-14-23-17-13-19(28-3)18(27-2)12-16(17)21(26)24(14)10-9-22-20(25)11-15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,22,25)
• InChIKey: IRBFDTWMHZJKLU-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]-2-phenylacetamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-2-phenylacetamide

登记号

• PubChem SID: 164284011
• PubChem CID: 71755218

理论计算性质

• Acid pKa: 14.917371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5365611
• LogD (pH = 7.4): 1.5379587
• Log P: 1.5379766
• 摩尔折射率: 107.3285 cm^3
• 极化性: 40.041233 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 7
• 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