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

• ChemBase编号: 226229
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cn1c(C)nc2c(c1=O)cc(cc2)O)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)6-7-17-15(21)9-19-11(3)18-14-5-4-12(20)8-13(14)16(19)22/h4-5,8,10,20H,6-7,9H2,1-3H3,(H,17,21)
• InChIKey: HWDVQQQCWNCHED-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-(3-methylbutyl)acetamide
• IUPAC传统名: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164282139
• PubChem CID: 71692193

理论计算性质

• Acid pKa: 8.650602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1930027
• LogD (pH = 7.4): 1.1756083
• Log P: 1.1991861
• 摩尔折射率: 85.4932 cm^3
• 极化性: 31.550533 Å^3
• 极化表面积: 82.0 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