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

• ChemBase编号: 472199
• 分子式: C15H19ClN2O3
• 平均质量: 310.77596
• 单一同位素质量: 310.10842016
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)Cl)CCO
• InChI: InChI=1S/C15H19ClN2O3/c1-11-14(10-18(6-8-19)7-9-20)17-15(21-11)12-2-4-13(16)5-3-12/h2-5,19-20H,6-10H2,1H3
• InChIKey: IWEAKZXFHGBTOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.6

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.291347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23717807
• LogD (pH = 7.4): 1.2034875
• Log P: 1.3861781
• 摩尔折射率: 92.4286 cm^3
• 极化性: 32.20396 Å^3
• 极化表面积: 69.73 Å^2