2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 448765
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H17N5O4/c23-15(9-22-10-19-12-5-2-1-4-11(12)17(22)24)18-8-14-20-16(26-21-14)13-6-3-7-25-13/h1-2,4-5,10,13H,3,6-9H2,(H,18,23)
• InChIKey: CBFXYXRGEAMXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.977324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31378105
• LogD (pH = 7.4): 0.31488407
• Log P: 0.31490877
• 摩尔折射率: 93.5194 cm^3
• 极化性: 33.882557 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.45
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 5