8-methoxy-5-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylquinoline

• ChemBase编号: 780116
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c12c(nc(cc2)C)c(ccc1c1nnc(c2c(OC)cccc2)cc1)OC
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C22H19N3O2/c1-14-8-9-16-15(10-13-21(27-3)22(16)23-14)18-11-12-19(25-24-18)17-6-4-5-7-20(17)26-2/h4-13H,1-3H3
• InChIKey: BFTVMLSZRUBCOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-5-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylquinoline
• IUPAC传统名: 8-methoxy-5-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylquinoline
• 别名: 8-methoxy-5-[6-(2-methoxyphenyl)pyridazin-3-yl]-2-methylquinoline

理论计算性质

JChem

• 摩尔折射率: 104.732 cm^3
• 极化性: 44.026257 Å^3
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8134747
• LogD (pH = 7.4): 3.81561
• Log P: 3.815637

Provided by Chembridge

• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.02