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

• ChemBase编号: 586996
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(nc(c(o1)C)CN(CCO)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)C
• InChI: InChI=1S/C17H24N2O4/c1-11-15(21-4)7-6-13(16(11)22-5)17-18-14(12(2)23-17)10-19(3)8-9-20/h6-7,20H,8-10H2,1-5H3
• InChIKey: PQXYVZPDMOHWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10693432
• LogD (pH = 7.4): 1.4260277
• Log P: 1.6703143
• 摩尔折射率: 99.2991 cm^3
• 极化性: 34.664642 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 2.57
• LOG S: -2.72
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7