3-(2,3-dimethoxy-5-methylphenyl)-6-(propan-2-yloxy)pyridazine

• ChemBase编号: 746647
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1nnc(OC(C)C)cc1
• Canonical SMILES: COc1c(OC)cc(cc1c1ccc(nn1)OC(C)C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)21-15-7-6-13(17-18-15)12-8-11(3)9-14(19-4)16(12)20-5/h6-10H,1-5H3
• InChIKey: HSOHEOHFLDPHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxy-5-methylphenyl)-6-(propan-2-yloxy)pyridazine
• IUPAC传统名: 3-(2,3-dimethoxy-5-methylphenyl)-6-isopropoxypyridazine
• 别名: 3-(2,3-dimethoxy-5-methylphenyl)-6-isopropoxypyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.217126
• LogD (pH = 7.4): 3.2171273
• Log P: 3.2171273
• 摩尔折射率: 82.4403 cm^3
• 极化性: 32.505783 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.5
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5