3-(2-methoxy-5-methylphenyl)-6-(2-methoxyphenyl)pyridazine

• ChemBase编号: 789712
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(c2nnc(c3c(OC)cccc3)cc2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1cc(C)ccc1OC
• InChI: InChI=1S/C19H18N2O2/c1-13-8-11-19(23-3)15(12-13)17-10-9-16(20-21-17)14-6-4-5-7-18(14)22-2/h4-12H,1-3H3
• InChIKey: AKEWXDXTKYDIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-methylphenyl)-6-(2-methoxyphenyl)pyridazine
• IUPAC传统名: 3-(2-methoxy-5-methylphenyl)-6-(2-methoxyphenyl)pyridazine
• 别名: 3-(2-methoxy-5-methylphenyl)-6-(2-methoxyphenyl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0400224
• LogD (pH = 7.4): 4.0400333
• Log P: 4.040034
• 摩尔折射率: 91.2604 cm^3
• 极化性: 37.35464 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.77
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 4