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

• ChemBase编号: 547682
• 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)CN1CCC(CC1)OCCOC)c1c(OCC)cccc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C21H30N2O4/c1-4-25-20-8-6-5-7-18(20)21-22-19(16(2)27-21)15-23-11-9-17(10-12-23)26-14-13-24-3/h5-8,17H,4,9-15H2,1-3H3
• InChIKey: UBWRNNKFXYAORZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09014762
• LogD (pH = 7.4): 1.79672
• Log P: 2.2756846
• 摩尔折射率: 115.77 cm^3
• 极化性: 41.46405 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.14
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6