4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine

• ChemBase编号: 341237
• 分子式: C17H21F2N3O
• 平均质量: 321.3649464
• 单一同位素质量: 321.16526875
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)C)c1c(ccc(c1)F)F
• Canonical SMILES: CN1CCN(CC1C)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C17H21F2N3O/c1-11-9-22(7-6-21(11)3)10-16-12(2)23-17(20-16)14-8-13(18)4-5-15(14)19/h4-5,8,11H,6-7,9-10H2,1-3H3
• InChIKey: XYEVBQPXAQOXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine
• 别名: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1967509
• LogD (pH = 7.4): 1.9657776
• Log P: 2.7114358
• 摩尔折射率: 95.9409 cm^3
• 极化性: 32.90305 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.97
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3