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

• ChemBase编号: 713171
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(OC)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C24H28N2O4/c1-17-20(25-24(29-17)19-8-4-5-9-21(19)27-2)16-26-14-12-18(13-15-26)30-23-11-7-6-10-22(23)28-3/h4-11,18H,12-16H2,1-3H3
• InChIKey: KYDZGACFGADURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(2-methoxyphenoxy)-1-{[2-(2-methoxyphenyl)-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): 1.6913835
• LogD (pH = 7.4): 3.2410076
• Log P: 3.499206
• 摩尔折射率: 125.9498 cm^3
• 极化性: 45.504814 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.09
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5