3-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine

• ChemBase编号: 820071
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)COc1cccnc1C)C)OC
• InChI: InChI=1S/C19H20N2O4/c1-12-17(6-5-9-20-12)24-11-16-13(2)25-19(21-16)15-10-14(22-3)7-8-18(15)23-4/h5-10H,11H2,1-4H3
• InChIKey: FJJNUJBYEWWQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine
• IUPAC传统名: 3-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine
• 别名: 3-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0239458
• LogD (pH = 7.4): 2.3786888
• Log P: 2.3860977
• 摩尔折射率: 102.9333 cm^3
• 极化性: 36.36773 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.88
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 6