1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase编号: 778808
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(F)F)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H24F2N2O3/c1-12-16(24-3)6-5-14(17(12)25-4)18-22-15(13(2)26-18)11-23-9-7-19(20,21)8-10-23/h5-6H,7-11H2,1-4H3
• InChIKey: VMOMEMVUZVKXCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9308697
• LogD (pH = 7.4): 3.2875793
• Log P: 3.4301403
• 摩尔折射率: 104.6094 cm^3
• 极化性: 36.445698 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.92
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5