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

• ChemBase编号: 610016
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C26H32N2O3/c1-18-19(2)25(29-4)11-10-23(18)26-27-24(20(3)31-26)16-28-14-12-22(13-15-28)30-17-21-8-6-5-7-9-21/h5-11,22H,12-17H2,1-4H3
• InChIKey: ZVIVTWFBSNIXPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4552517
• LogD (pH = 7.4): 4.18242
• Log P: 4.7171683
• 摩尔折射率: 134.6729 cm^3
• 极化性: 48.374264 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.02
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6