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

• ChemBase编号: 500822
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1OC)C
• InChI: InChI=1S/C25H30N2O4/c1-17-15-19(9-10-22(17)28-3)25-26-21(18(2)30-25)16-27-13-11-20(12-14-27)31-24-8-6-5-7-23(24)29-4/h5-10,15,20H,11-14,16H2,1-4H3
• InChIKey: LQXALVTWFCLPKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.991 cm^3
• 极化性: 47.263573 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1407835
• LogD (pH = 7.4): 3.7234232
• Log P: 4.0126276

Provided by Chembridge

• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.77