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

• ChemBase编号: 443257
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCNCC1
• Canonical SMILES: Cc1oc(nc1CN1CCNCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-11-14(10-22-7-5-20-6-8-22)21-15(23-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9,20H,5-8,10H2,1H3
• InChIKey: SWPGOZHPFSIMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-({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: 1
• LogD (pH = 5.5): -0.61911815
• LogD (pH = 7.4): 0.69601804
• Log P: 2.5042574
• 摩尔折射率: 91.7683 cm^3
• 极化性: 30.894215 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 3.02
• LOG S: -3.14
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3