2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 221417
• 分子式: C16H20N4O6
• 平均质量: 364.3532
• 单一同位素质量: 364.13828438
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NCCO
• Canonical SMILES: COc1cc2c(=O)n(CC(=O)NCC(=O)NCCO)cnc2cc1OC
• InChI: InChI=1S/C16H20N4O6/c1-25-12-5-10-11(6-13(12)26-2)19-9-20(16(10)24)8-15(23)18-7-14(22)17-3-4-21/h5-6,9,21H,3-4,7-8H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: NNVPUZHHJRXSDP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277327
• PubChem CID: 29147303

理论计算性质

• Acid pKa: 11.830846
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2681067
• LogD (pH = 7.4): -2.267614
• Log P: -2.2675931
• 摩尔折射率: 92.6218 cm^3
• 极化性: 34.296654 Å^3
• 极化表面积: 129.56 Å^2
• 可自由旋转的化学键: 8
• 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