2-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 608828
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c1(onc(c1)CC)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cccc(c1O)OC)C
• InChI: InChI=1S/C15H20N2O3/c1-4-12-8-13(20-16-12)10-17(2)9-11-6-5-7-14(19-3)15(11)18/h5-8,18H,4,9-10H2,1-3H3
• InChIKey: RRWYJNUXMWSWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.226873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07542019
• LogD (pH = 7.4): 1.778653
• Log P: 2.065838
• 摩尔折射率: 78.1953 cm^3
• 极化性: 29.680328 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -1.62
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6