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

• ChemBase编号: 484204
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cc(C)c(cc1C)OC)C)O
• InChI: InChI=1S/C18H26N2O4/c1-11-7-17(23-5)12(2)6-15(11)18-19-16(13(3)24-18)9-20(4)8-14(22)10-21/h6-7,14,21-22H,8-10H2,1-5H3
• InChIKey: AUGLMDLBQGNVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[2-(4-methoxy-2,5-dimethylphenyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08227612
• LogD (pH = 7.4): 1.5264343
• Log P: 1.711072
• 摩尔折射率: 103.8396 cm^3
• 极化性: 36.36559 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.89
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7