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

• ChemBase编号: 509392
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1(c(=O)cc(c2c1cccc2)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H13N5O2/c1-11-9-16(23)22(14-7-3-2-5-12(11)14)10-15-19-17(21-24-15)13-6-4-8-18-20-13/h2-9H,10H2,1H3
• InChIKey: BHURXTRAWXDGTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0449994
• LogD (pH = 7.4): 2.0450013
• Log P: 2.0450013
• 摩尔折射率: 99.9783 cm^3
• 极化性: 33.05813 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: 2.29
• LOG S: -3.48
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3