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

• ChemBase编号: 766944
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(OC)cccc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C27H28N2O3/c1-19-24(28-27(31-19)23-11-7-9-20-8-3-4-10-22(20)23)18-29-16-14-21(15-17-29)32-26-13-6-5-12-25(26)30-2/h3-13,21H,14-18H2,1-2H3
• InChIKey: GLEBJNVTAZHAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(1-naphthyl)-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): 2.6661477
• LogD (pH = 7.4): 4.2987614
• Log P: 4.646354
• 摩尔折射率: 135.9368 cm^3
• 极化性: 50.547535 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: 4.82
• LOG S: -5.24
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5