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

• ChemBase编号: 740994
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)F)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCC(CC1)F
• InChI: InChI=1S/C19H25FN2O3/c1-12-17(23-3)6-5-15(18(12)24-4)19-21-16(13(2)25-19)11-22-9-7-14(20)8-10-22/h5-6,14H,7-11H2,1-4H3
• InChIKey: WVRQWKVXBZBRSU-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-fluoropiperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-fluoropiperidine
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-fluoropiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57614124
• LogD (pH = 7.4): 2.2143366
• Log P: 2.5695677
• 摩尔折射率: 105.039 cm^3
• 极化性: 36.69289 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: 2.88
• LOG S: -3.19
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5