8-methoxy-5-(6-methoxypyridazin-3-yl)-2-methylquinoline

• ChemBase编号: 357825
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c12c(nc(cc2)C)c(ccc1c1nnc(cc1)OC)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C16H15N3O2/c1-10-4-5-12-11(6-8-14(20-2)16(12)17-10)13-7-9-15(21-3)19-18-13/h4-9H,1-3H3
• InChIKey: KWGCKJTUPDFPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-(6-methoxypyridazin-3-yl)-2-methylquinoline
• IUPAC传统名: 8-methoxy-5-(6-methoxypyridazin-3-yl)-2-methylquinoline
• 别名: 8-methoxy-5-(6-methoxypyridazin-3-yl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3748684
• LogD (pH = 7.4): 2.3769917
• Log P: 2.377019
• 摩尔折射率: 80.2813 cm^3
• 极化性: 32.959007 Å^3
• 极化表面积: 57.13 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.62
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3