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

• ChemBase编号: 503405
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCC(CC1)C
• InChI: InChI=1S/C19H26N2O3/c1-13-7-9-21(10-8-13)12-17-14(2)24-19(20-17)16-6-5-15(22-3)11-18(16)23-4/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: YSYCJGZAXCPQIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4458918
• LogD (pH = 7.4): 2.2165883
• Log P: 2.9843802
• 摩尔折射率: 104.6562 cm^3
• 极化性: 37.07023 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: 3.21
• LOG S: -3.0
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3