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

• ChemBase编号: 757754
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)OC)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H26N2O5/c1-13-17(12-22-9-7-14(8-10-22)20(23)26-4)21-19(27-13)16-11-15(24-2)5-6-18(16)25-3/h5-6,11,14H,7-10,12H2,1-4H3
• InChIKey: IFXQQZGYRZCABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48266542
• LogD (pH = 7.4): 1.8971338
• Log P: 2.0659995
• 摩尔折射率: 111.1166 cm^3
• 极化性: 39.695694 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.12
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7