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

• ChemBase编号: 781977
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: n1c(oc(c1CN1CCC(CC1)OCc1ccccc1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-16-8-9-21(26-16)22-23-20(17(2)27-22)14-24-12-10-19(11-13-24)25-15-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3
• InChIKey: QIYBRJHTYACSMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0554664
• LogD (pH = 7.4): 2.7171628
• Log P: 3.1078045
• 摩尔折射率: 115.6679 cm^3
• 极化性: 40.961124 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.22
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 6