2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]quinoline

• ChemBase编号: 325324
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1c(noc1c1c2c(nc(c1)C)ccc(c2)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H15N5O/c1-10-4-6-15-13(8-10)14(9-12(3)19-15)18-20-17(23-24-18)16-7-5-11(2)21-22-16/h4-9H,1-3H3
• InChIKey: IBGCVXVVAIFCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]quinoline
• 别名: 2,6-dimethyl-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.273048
• LogD (pH = 7.4): 3.2735176
• Log P: 3.2735236
• 摩尔折射率: 112.6667 cm^3
• 极化性: 36.16563 Å^3
• 极化表面积: 77.59 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: 3.58
• LOG S: -4.57
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 2