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

• ChemBase编号: 627552
• 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)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-18(12-25-13-22-16-9-5-4-8-15(16)20(25)27)21-11-17-23-19(28-24-17)10-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,21,26)
• InChIKey: RQMIHJYSVNSCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7996831
• LogD (pH = 7.4): 1.8007894
• Log P: 1.8008107
• 摩尔折射率: 104.5016 cm^3
• 极化性: 37.81183 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: 1.34
• LOG S: -3.08
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 6