1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 456532
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: c1(nc(on1)Cn1c2c(c(=O)cc1)cccc2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C17H13N5O2/c1-11-6-7-13(20-19-11)17-18-16(24-21-17)10-22-9-8-15(23)12-4-2-3-5-14(12)22/h2-9H,10H2,1H3
• InChIKey: SFLXTAIYHDYTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}quinolin-4-one
• 别名: 1-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.70765
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0567904
• LogD (pH = 7.4): 2.0568075
• Log P: 2.0568078
• 摩尔折射率: 101.1462 cm^3
• 极化性: 32.903896 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.42
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3