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

• ChemBase编号: 608196
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1(nc(c(o1)C)CN(CC(O)CO)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)C)O
• InChI: InChI=1S/C18H26N2O5/c1-11-16(23-4)7-6-14(17(11)24-5)18-19-15(12(2)25-18)9-20(3)8-13(22)10-21/h6-7,13,21-22H,8-10H2,1-5H3
• InChIKey: SGXVIBORCIVNQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[2-(2,4-dimethoxy-3-methylphenyl)-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): -0.57398564
• LogD (pH = 7.4): 0.86061007
• Log P: 1.0399793
• 摩尔折射率: 105.2616 cm^3
• 极化性: 37.139797 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: 1.8
• LOG S: -2.28
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 8