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

• ChemBase编号: 732630
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1c(noc1c1cc(=O)n(c2c1cccc2)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H13N5O2/c1-10-7-8-13(20-19-10)16-18-17(24-21-16)12-9-15(23)22(2)14-6-4-3-5-11(12)14/h3-9H,1-2H3
• InChIKey: QFLQFUSDKHCDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9050207
• LogD (pH = 7.4): 1.9050379
• Log P: 1.9050381
• 摩尔折射率: 109.3781 cm^3
• 极化性: 32.975597 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 2