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

• ChemBase编号: 677131
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C24H28N2O2/c1-18-9-6-7-13-22(18)24-25-23(19(2)28-24)16-26-14-8-12-21(15-26)27-17-20-10-4-3-5-11-20/h3-7,9-11,13,21H,8,12,14-17H2,1-2H3
• InChIKey: DETFQCIMWLTJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[5-methyl-2-(2-methylphenyl)-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): 2.6896462
• LogD (pH = 7.4): 4.378625
• Log P: 4.818821
• 摩尔折射率: 122.9477 cm^3
• 极化性: 44.111366 Å^3
• 极化表面积: 38.5 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: 4.71
• LOG S: -4.83
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6