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

• ChemBase编号: 584424
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1)c1cocc1
• InChI: InChI=1S/C20H22N2O2/c1-15-19(21-20(24-15)18-9-11-23-14-18)13-22-10-5-8-17(12-22)16-6-3-2-4-7-16/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3
• InChIKey: PNGNJLSQFLUYTC-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}-3-phenylpiperidine
• IUPAC传统名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine
• 别名: 1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7739196
• LogD (pH = 7.4): 2.524654
• Log P: 3.6517258
• 摩尔折射率: 104.2612 cm^3
• 极化性: 36.589905 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.87
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 4