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

• ChemBase编号: 428811
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H21F3N2O2/c1-15-19(14-26(10-11-27)13-16-6-3-2-4-7-16)25-20(28-15)17-8-5-9-18(12-17)21(22,23)24/h2-9,12,27H,10-11,13-14H2,1H3
• InChIKey: OBKBOKJMMYIRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]ethanol
• 别名: 2-[benzyl({5-methyl-2-[3-(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): 2.3497174
• LogD (pH = 7.4): 3.8528013
• Log P: 4.074557
• 摩尔折射率: 111.9178 cm^3
• 极化性: 38.417137 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: -4.35
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7