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

• ChemBase编号: 698577
• 分子式: C17H13N5O3S
• 平均质量: 367.38182
• 单一同位素质量: 367.0739103
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H13N5O3S/c23-15(9-22-10-19-12-5-2-1-4-11(12)17(22)24)18-8-14-20-16(25-21-14)13-6-3-7-26-13/h1-7,10H,8-9H2,(H,18,23)
• InChIKey: DJCCAYAIFJAUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.095298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.476536
• LogD (pH = 7.4): 1.4776416
• Log P: 1.4776638
• 摩尔折射率: 107.3305 cm^3
• 极化性: 35.46783 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 5