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

• ChemBase编号: 611825
• 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)CN1C[C@H](NC[C@@H]1C)C)c1c(c(F)ccc1)F
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)Cc1nc(oc1C)c1cccc(c1F)F)C
• InChI: InChI=1S/C17H21F2N3O/c1-10-8-22(11(2)7-20-10)9-15-12(3)23-17(21-15)13-5-4-6-14(18)16(13)19/h4-6,10-11,20H,7-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: YLULYLRCIYYWGF-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4354758
• LogD (pH = 7.4): 0.7289555
• Log P: 2.744963
• 摩尔折射率: 95.065 cm^3
• 极化性: 32.90011 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.74
• LOG S: -2.88
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3