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

• ChemBase编号: 324591
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CCCOC)c1cocc1
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C18H26N2O3/c1-14-17(19-18(23-14)16-7-11-22-13-16)12-20-8-5-15(6-9-20)4-3-10-21-2/h7,11,13,15H,3-6,8-10,12H2,1-2H3
• InChIKey: RGXWBEYSVRWEAI-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-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• 别名: 1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.081709035
• LogD (pH = 7.4): 1.8442757
• Log P: 2.5355535
• 摩尔折射率: 100.1251 cm^3
• 极化性: 35.12554 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.27
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6