4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylphenol

• ChemBase编号: 648116
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: n1nc(c2cc(c(cc2)O)C)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H16N2O2/c1-12-11-13(7-10-17(12)21)15-8-9-16(20-19-15)14-5-3-4-6-18(14)22-2/h3-11,21H,1-2H3
• InChIKey: YSCSTXJDVXCMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylphenol
• IUPAC传统名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylphenol
• 别名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.802952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.894062
• LogD (pH = 7.4): 3.8924353
• Log P: 3.8941395
• 摩尔折射率: 86.7781 cm^3
• 极化性: 35.425816 Å^3
• 极化表面积: 55.24 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: 1
• Log P: 2.29
• LOG S: -2.71
• 极化表面积: 55.24 Å^2
• 可自由旋转的化学键: 3