2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 496667
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(c(onc1C)C)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H20N2O3/c1-10-13(11(2)20-16-10)9-17(3)8-12-6-5-7-14(19-4)15(12)18/h5-7,18H,8-9H2,1-4H3
• InChIKey: QHXAMCKDUCXVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.248226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5458452
• LogD (pH = 7.4): 1.1984571
• Log P: 1.6053061
• 摩尔折射率: 78.8406 cm^3
• 极化性: 29.603662 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.31
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5