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

• ChemBase编号: 439027
• 分子式: C14H17ClN2O2
• 平均质量: 280.74998
• 单一同位素质量: 280.09785547
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C14H17ClN2O2/c1-10-13(9-17(2)6-7-18)16-14(19-10)11-4-3-5-12(15)8-11/h3-5,8,18H,6-7,9H2,1-2H3
• InChIKey: BEHTZNFFYHFQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[2-(3-chlorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2890077
• LogD (pH = 7.4): 1.8274955
• Log P: 2.07628
• 摩尔折射率: 86.1363 cm^3
• 极化性: 29.725492 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.9
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5