3-({[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 834024
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cc(OC)ccc1OC)C)O
• InChI: InChI=1S/C17H24N2O5/c1-11-15(9-19(2)8-12(21)10-20)18-17(24-11)14-7-13(22-3)5-6-16(14)23-4/h5-7,12,20-21H,8-10H2,1-4H3
• InChIKey: MXUFFUKEWZYTEU-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]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0813712
• LogD (pH = 7.4): 0.34929833
• Log P: 0.5265579
• 摩尔折射率: 100.2204 cm^3
• 极化性: 35.37964 Å^3
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.93
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 8