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

• ChemBase编号: 490205
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)OC)F)CCO
• InChI: InChI=1S/C16H21FN2O4/c1-11-14(10-19(5-7-20)6-8-21)18-16(23-11)12-3-4-13(17)15(9-12)22-2/h3-4,9,20-21H,5-8,10H2,1-2H3
• InChIKey: PLGOMMBBRGGUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.76716405
• 摩尔折射率: 94.3034 cm^3
• 极化性: 32.5494 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.291347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8552549
• LogD (pH = 7.4): 0.58480716

Provided by Chembridge

• Log P: 0.98
• LOG S: -1.2
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2