3-(2,3-dimethoxy-5-methylphenyl)-6-methylpyridazine

• ChemBase编号: 498381
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1nnc(cc1)C
• Canonical SMILES: COc1c(OC)cc(cc1c1ccc(nn1)C)C
• InChI: InChI=1S/C14H16N2O2/c1-9-7-11(12-6-5-10(2)15-16-12)14(18-4)13(8-9)17-3/h5-8H,1-4H3
• InChIKey: RIZBEZSFRYGKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxy-5-methylphenyl)-6-methylpyridazine
• IUPAC传统名: 3-(2,3-dimethoxy-5-methylphenyl)-6-methylpyridazine
• 别名: 3-(2,3-dimethoxy-5-methylphenyl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.137617
• LogD (pH = 7.4): 2.1383193
• Log P: 2.138328
• 摩尔折射率: 71.0877 cm^3
• 极化性: 28.074118 Å^3
• 极化表面积: 44.24 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: 1.39
• LOG S: -2.17
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 3