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

• ChemBase编号: 228026
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)C(C)C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)C(C)C)C
• InChI: InChI=1S/C17H23N3O4/c1-10(2)16(21)18-6-7-20-11(3)19-13-9-15(24-5)14(23-4)8-12(13)17(20)22/h8-10H,6-7H2,1-5H3,(H,18,21)
• InChIKey: AKAXQFBKDFTUKN-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-methylpropanamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-2-methylpropanamide

登记号

• PubChem SID: 164283936
• PubChem CID: 71755145

理论计算性质

• Acid pKa: 14.87825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9457431
• LogD (pH = 7.4): 0.9471411
• Log P: 0.94715893
• 摩尔折射率: 91.808 cm^3
• 极化性: 34.161865 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 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