2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 225888
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cn1c(C)nc2c(c1=O)cc(cc2)O)C
• InChI: InChI=1S/C15H19N3O3/c1-9(2)7-16-14(20)8-18-10(3)17-13-5-4-11(19)6-12(13)15(18)21/h4-6,9,19H,7-8H2,1-3H3,(H,16,20)
• InChIKey: OEILKBMCJFOXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164281798
• PubChem CID: 71691899

理论计算性质

• Acid pKa: 8.650602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82638776
• LogD (pH = 7.4): 0.80899334
• Log P: 0.8325712
• 摩尔折射率: 80.8152 cm^3
• 极化性: 29.716415 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 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