8-methoxy-2-methyl-5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline

• ChemBase编号: 794329
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(nc(cc2)C)c(ccc1c1nnc(N2CCSCC2)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C19H20N4OS/c1-13-3-4-15-14(5-7-17(24-2)19(15)20-13)16-6-8-18(22-21-16)23-9-11-25-12-10-23/h3-8H,9-12H2,1-2H3
• InChIKey: BXFITOBCYDDQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-(6-thiomorpholin-4-ylpyridazin-3-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9971027
• LogD (pH = 7.4): 3.003807
• Log P: 3.003893
• 摩尔折射率: 103.6068 cm^3
• 极化性: 41.2788 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3