3-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridin-2-amine

• ChemBase编号: 764711
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)N)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)COc1cccnc1N
• InChI: InChI=1S/C19H21N3O4/c1-11-15(23-3)8-7-13(17(11)24-4)19-22-14(12(2)26-19)10-25-16-6-5-9-21-18(16)20/h5-9H,10H2,1-4H3,(H2,20,21)
• InChIKey: OJLRVJKLFHYSJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5956049
• LogD (pH = 7.4): 2.480877
• Log P: 2.5336804
• 摩尔折射率: 108.3969 cm^3
• 极化性: 37.514233 Å^3
• 极化表面积: 92.63 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: 1
• Log P: 3.7
• LOG S: -4.95
• 极化表面积: 92.63 Å^2
• 可自由旋转的化学键: 6