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

• ChemBase编号: 518762
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H30N2O4/c1-15-19(14-23-11-6-5-7-16(23)10-12-24-2)22-21(27-15)18-13-17(25-3)8-9-20(18)26-4/h8-9,13,16H,5-7,10-12,14H2,1-4H3
• InChIKey: MCOHIWCWKOKLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04361226
• LogD (pH = 7.4): 1.7184399
• Log P: 2.7701123
• 摩尔折射率: 115.6867 cm^3
• 极化性: 41.448452 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.45
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5