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

• ChemBase编号: 227486
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)c1ccccc1)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)c1ccccc1)C
• InChI: InChI=1S/C20H21N3O4/c1-13-22-16-12-18(27-3)17(26-2)11-15(16)20(25)23(13)10-9-21-19(24)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)
• InChIKey: YQJOYPYQWBDYDI-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]benzamide
• IUPAC传统名: N-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]benzamide

登记号

• PubChem SID: 164283396
• PubChem CID: 71754617

理论计算性质

• Acid pKa: 14.99093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5563955
• LogD (pH = 7.4): 1.5577934
• Log P: 1.5578113
• 摩尔折射率: 103.2771 cm^3
• 极化性: 37.993465 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