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

• ChemBase编号: 787312
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H21F3N2O2/c1-15-19(14-26(11-12-27)13-16-5-3-2-4-6-16)25-20(28-15)17-7-9-18(10-8-17)21(22,23)24/h2-10,27H,11-14H2,1H3
• InChIKey: PPQWFGTWSFZRFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3485565
• LogD (pH = 7.4): 3.85232
• Log P: 4.074557
• 摩尔折射率: 111.9178 cm^3
• 极化性: 38.4162 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.34
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7