1-[2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 632225
• 分子式: C22H27F2N3O2
• 平均质量: 403.4654864
• 单一同位素质量: 403.20713356
• SMILES: c1(nc(c(o1)C)CN1C(CCN2C(=O)CCC2)CCCC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1oc(c(n1)CN1CCCCC1CCN1CCCC1=O)C)F
• InChI: InChI=1S/C22H27F2N3O2/c1-15-20(25-22(29-15)18-13-16(23)7-8-19(18)24)14-27-10-3-2-5-17(27)9-12-26-11-4-6-21(26)28/h7-8,13,17H,2-6,9-12,14H2,1H3
• InChIKey: DWBCZFJRCQRXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49200475
• LogD (pH = 7.4): 2.2467418
• Log P: 2.890376
• 摩尔折射率: 117.3352 cm^3
• 极化性: 41.086006 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6