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

• ChemBase编号: 851558
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCCOC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C21H30N2O5/c1-15-19(14-23-9-7-16(8-10-23)27-12-11-24-2)22-21(28-15)18-6-5-17(25-3)13-20(18)26-4/h5-6,13,16H,7-12,14H2,1-4H3
• InChIKey: GOIRTZWZCLTNPQ-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-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.40843913
• LogD (pH = 7.4): 1.293379
• Log P: 1.7612054
• 摩尔折射率: 117.4846 cm^3
• 极化性: 42.147083 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.02
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 6