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

• ChemBase编号: 566212
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1ccc(c2c1cccc2)OC)C)O
• InChI: InChI=1S/C20H24N2O4/c1-13-18(11-22(2)10-14(24)12-23)21-20(26-13)17-8-9-19(25-3)16-7-5-4-6-15(16)17/h4-9,14,23-24H,10-12H2,1-3H3
• InChIKey: BDOCQSGNKAXARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[2-(4-methoxy-1-naphthyl)-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): 0.05039714
• LogD (pH = 7.4): 1.4910315
• Log P: 1.6737059
• 摩尔折射率: 110.2074 cm^3
• 极化性: 40.34865 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: 2.96
• LOG S: -3.32
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7