2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 679538
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C19H16N6O2/c26-18(10-24-13-22-16-7-3-2-6-15(16)19(24)27)21-9-14-5-1-4-8-17(14)25-12-20-11-23-25/h1-8,11-13H,9-10H2,(H,21,26)
• InChIKey: HGWZEEIVAZHQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96567184
• LogD (pH = 7.4): 0.966891
• Log P: 0.9669066
• 摩尔折射率: 102.748 cm^3
• 极化性: 37.508247 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5