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

• ChemBase编号: 343163
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C)O
• InChI: InChI=1S/C21H24N2O4/c1-15-20(13-23(2)12-17(25)14-24)22-21(26-15)16-7-6-10-19(11-16)27-18-8-4-3-5-9-18/h3-11,17,24-25H,12-14H2,1-2H3
• InChIKey: KZIJYEKXAXJADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propane-1,2-diol
• 别名: 3-(methyl{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amino)propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71965116
• LogD (pH = 7.4): 2.1597881
• Log P: 2.3421876
• 摩尔折射率: 113.5348 cm^3
• 极化性: 40.644882 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.13
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8