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

• ChemBase编号: 378045
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN1CCCC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C26H32N2O4/c1-18-24(29-3)13-12-22(25(18)30-4)26-27-23(19(2)32-26)16-28-14-8-11-21(15-28)31-17-20-9-6-5-7-10-20/h5-7,9-10,12-13,21H,8,11,14-17H2,1-4H3
• InChIKey: RDDDEKDCCLFIBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4376588
• LogD (pH = 7.4): 4.104418
• Log P: 4.5034785
• 摩尔折射率: 135.8741 cm^3
• 极化性: 49.122044 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.87
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6