1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methylphenoxy)piperidine

• ChemBase编号: 588196
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(Oc2ccc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C25H30N2O3/c1-17-5-8-21(9-6-17)30-22-11-13-27(14-12-22)16-23-19(3)29-25(26-23)20-7-10-24(28-4)18(2)15-20/h5-10,15,22H,11-14,16H2,1-4H3
• InChIKey: FUFWXLAVUZLSEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7139795
• LogD (pH = 7.4): 4.342095
• Log P: 4.68372
• 摩尔折射率: 129.569 cm^3
• 极化性: 46.51845 Å^3
• 极化表面积: 47.73 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: 4.92
• LOG S: -5.31
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5