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

• ChemBase编号: 836624
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(nc(c(o1)C)CN(CCO)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C17H24N2O3/c1-11-12(2)16(21-5)7-6-14(11)17-18-15(13(3)22-17)10-19(4)8-9-20/h6-7,20H,8-10H2,1-5H3
• InChIKey: TZPWCUGTPSJIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(4-methoxy-2,3-dimethylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5483888
• LogD (pH = 7.4): 2.0900164
• Log P: 2.3414068
• 摩尔折射率: 97.8771 cm^3
• 极化性: 33.899673 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.32
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6