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

• ChemBase编号: 221766
• 分子式: C14H17N3O5
• 平均质量: 307.30188
• 单一同位素质量: 307.11682066
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCO
• Canonical SMILES: COc1cc2c(=O)n(CC(=O)NCCO)cnc2cc1OC
• InChI: InChI=1S/C14H17N3O5/c1-21-11-5-9-10(6-12(11)22-2)16-8-17(14(9)20)7-13(19)15-3-4-18/h5-6,8,18H,3-4,7H2,1-2H3,(H,15,19)
• InChIKey: GVHVZRYZORKEKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277676
• PubChem CID: 29148185

理论计算性质

• Acid pKa: 14.282707
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1628233
• LogD (pH = 7.4): -1.1623164
• Log P: -1.1623099
• 摩尔折射率: 79.8183 cm^3
• 极化性: 29.344398 Å^3
• 极化表面积: 100.46 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