2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 649101
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-17(12-25-13-22-16-9-5-4-8-15(16)20(25)27)21-11-10-18-23-19(24-28-18)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,26)
• InChIKey: ONDQFSRRNSJJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0276859
• LogD (pH = 7.4): 2.028799
• Log P: 2.0288134
• 摩尔折射率: 115.2658 cm^3
• 极化性: 38.557114 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.58
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6