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

• ChemBase编号: 762109
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-13-17(12-23-10-4-3-6-14(23)9-11-24-2)22-19(25-13)15-7-5-8-16(20)18(15)21/h5,7-8,14H,3-4,6,9-12H2,1-2H3
• InChIKey: CDFPYAHMUCLQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5987955
• LogD (pH = 7.4): 2.3660498
• Log P: 3.3708587
• 摩尔折射率: 103.1931 cm^3
• 极化性: 35.760536 Å^3
• 极化表面积: 38.5 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: 3.61
• LOG S: -3.14
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5