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

• ChemBase编号: 842690
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)CCO
• InChI: InChI=1S/C16H19F3N2O3/c1-11-14(10-21(5-7-22)6-8-23)20-15(24-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,22-23H,5-8,10H2,1H3
• InChIKey: RCWZBNPGNBPOQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03797235
• LogD (pH = 7.4): 1.4777706
• Log P: 1.6599818
• 摩尔折射率: 93.5975 cm^3
• 极化性: 31.440956 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.67
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7