1-[4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 857677
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-16(11-23-7-9-24(10-8-23)13(2)25)22-17(26-12)14-3-5-15(6-4-14)18(19,20)21/h3-6H,7-11H2,1-2H3
• InChIKey: VLVFZXKFNQYNLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5263294
• LogD (pH = 7.4): 2.098764
• Log P: 2.1141999
• 摩尔折射率: 101.3342 cm^3
• 极化性: 34.316914 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.68
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3