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

• ChemBase编号: 714762
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ccccc2)CCCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCc1ccccc1)c1cocc1
• InChI: InChI=1S/C22H26N2O2/c1-17-21(23-22(26-17)19-12-14-25-16-19)15-24-13-6-5-9-20(24)11-10-18-7-3-2-4-8-18/h2-4,7-8,12,14,16,20H,5-6,9-11,13,15H2,1H3
• InChIKey: IDHIMKOPSANQIT-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-(2-phenylethyl)piperidine
• IUPAC传统名: 1-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-phenylethyl)piperidine
• 别名: 1-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6682619
• LogD (pH = 7.4): 3.382914
• Log P: 4.670419
• 摩尔折射率: 113.3334 cm^3
• 极化性: 40.280357 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -3.75
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 6