2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase编号: 225952
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H27N3O5/c1-12-21-15-9-17(27-5)16(26-4)8-14(15)19(25)23(12)11-18(24)22-13-6-7-28-20(2,3)10-13/h8-9,13H,6-7,10-11H2,1-5H3,(H,22,24)
• InChIKey: PHVYWHSPLJVBMO-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-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

登记号

• PubChem SID: 164281862
• PubChem CID: 71691950

理论计算性质

• Acid pKa: 14.630027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23409306
• LogD (pH = 7.4): 0.2348193
• Log P: 0.23482859
• 摩尔折射率: 105.549 cm^3
• 极化性: 39.668674 Å^3
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 5
• 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