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

• ChemBase编号: 743850
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)C)O
• InChI: InChI=1S/C19H22N2O3/c1-13-18(11-21(2)10-17(23)12-22)20-19(24-13)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,17,22-23H,10-12H2,1-2H3
• InChIKey: UFZVNTHDCMDBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.997458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20694284
• LogD (pH = 7.4): 1.6483015
• Log P: 1.8313773
• 摩尔折射率: 103.7442 cm^3
• 极化性: 37.842804 Å^3
• 极化表面积: 69.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 69.73 Å^2