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

• ChemBase编号: 680139
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(nc(c(o1)C)CN1CC(N2C(C)CCCC2)C1)c1c(c(F)ccc1)F
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C20H25F2N3O/c1-13-6-3-4-9-25(13)15-10-24(11-15)12-18-14(2)26-20(23-18)16-7-5-8-17(21)19(16)22/h5,7-8,13,15H,3-4,6,9-12H2,1-2H3
• InChIKey: JXUYURXIMNTLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7100512
• LogD (pH = 7.4): 2.4530907
• Log P: 3.6215692
• 摩尔折射率: 107.7531 cm^3
• 极化性: 37.685555 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: 2.74
• LOG S: -3.17
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4