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

• ChemBase编号: 753563
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-15-13-17(5-6-20(15)25-4)21-22-19(16(2)27-21)14-23-9-7-18(8-10-23)26-12-11-24-3/h5-6,13,18H,7-12,14H2,1-4H3
• InChIKey: IWYOUYPVCQKIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18202816
• LogD (pH = 7.4): 1.9062963
• Log P: 2.4322982
• 摩尔折射率: 116.0626 cm^3
• 极化性: 41.38104 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: 2.24
• LOG S: -2.99
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6