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

• ChemBase编号: 711250
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(nc(c(o1)C)COc1c(nccc1)N)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1COc1cccnc1N)c1ccccc1C
• InChI: InChI=1S/C17H17N3O2/c1-11-6-3-4-7-13(11)17-20-14(12(2)22-17)10-21-15-8-5-9-19-16(15)18/h3-9H,10H2,1-2H3,(H2,18,19)
• InChIKey: DIYHQHWWDWAYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9109464
• LogD (pH = 7.4): 2.7962193
• Log P: 2.849023
• 摩尔折射率: 95.4705 cm^3
• 极化性: 32.462605 Å^3
• 极化表面积: 74.17 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: 1
• Log P: 3.92
• LOG S: -4.7
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4