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

• ChemBase编号: 227217
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCc1ncccc1
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C20H22N4O4/c1-13-23-16-11-18(28-3)17(27-2)10-15(16)20(26)24(13)12-19(25)22-9-7-14-6-4-5-8-21-14/h4-6,8,10-11H,7,9,12H2,1-3H3,(H,22,25)
• InChIKey: JPFGSTQZVWNTAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283127
• PubChem CID: 71754349

理论计算性质

• Acid pKa: 14.508237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35704342
• LogD (pH = 7.4): 0.40118203
• Log P: 0.4017761
• 摩尔折射率: 104.6494 cm^3
• 极化性: 39.166504 Å^3
• 极化表面积: 93.12 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