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

• ChemBase编号: 765982
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11-14(9-23-7-6-22(2)15(24)10-23)21-16(25-11)12-4-3-5-13(8-12)17(18,19)20/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: ZOBVCRWPEDZLCT-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)piperazin-2-one
• IUPAC传统名: 1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one
• 别名: 1-methyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7896874
• LogD (pH = 7.4): 1.9839191
• Log P: 1.9870538
• 摩尔折射率: 96.7441 cm^3
• 极化性: 32.498604 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: 2.49
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3