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

• ChemBase编号: 828796
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCCOC)c1cocc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C17H24N2O4/c1-13-16(18-17(23-13)14-5-8-21-12-14)11-19-6-3-15(4-7-19)22-10-9-20-2/h5,8,12,15H,3-4,6-7,9-11H2,1-2H3
• InChIKey: NBTBRIZCPJNLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89393485
• LogD (pH = 7.4): 0.78884166
• Log P: 1.2167935
• 摩尔折射率: 97.0716 cm^3
• 极化性: 33.992413 Å^3
• 极化表面积: 60.87 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: 6
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.23
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 6