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

• ChemBase编号: 489682
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1cocc1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1cocc1
• InChI: InChI=1S/C16H22N2O3/c1-12-15(17-16(21-12)13-6-8-20-10-13)9-18-7-4-3-5-14(18)11-19-2/h6,8,10,14H,3-5,7,9,11H2,1-2H3
• InChIKey: DDPUNHBILNSOEI-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}-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• 别名: 1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.100476466
• LogD (pH = 7.4): 1.6277409
• Log P: 2.1657407
• 摩尔折射率: 90.4083 cm^3
• 极化性: 31.44588 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -1.38
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 4