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

• ChemBase编号: 469108
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C25H30N2O3/c1-4-28-21-11-9-20(10-12-21)25-26-23(19(3)29-25)17-27-15-13-22(14-16-27)30-24-8-6-5-7-18(24)2/h5-12,22H,4,13-17H2,1-3H3
• InChIKey: AGVYPHOAQFLYBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5749435
• LogD (pH = 7.4): 4.195345
• Log P: 4.527107
• 摩尔折射率: 129.2764 cm^3
• 极化性: 46.597603 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: 4.95
• LOG S: -5.36
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5