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

• ChemBase编号: 711131
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-12-15(11-23-8-6-22(2)7-9-23)21-16(24-12)13-4-3-5-14(10-13)17(18,19)20/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: CDUNDUKSIJYIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-methyl-2-[3-(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): 0.6108396
• LogD (pH = 7.4): 2.3415864
• Log P: 2.8873055
• 摩尔折射率: 97.063 cm^3
• 极化性: 32.71881 Å^3
• 极化表面积: 32.51 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: 2.58
• LOG S: -2.87
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3