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

• ChemBase编号: 793892
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1OC)C
• InChI: InChI=1S/C25H30N2O5/c1-17-20(26-25(31-17)18-9-10-22(29-3)24(15-18)30-4)16-27-13-11-19(12-14-27)32-23-8-6-5-7-21(23)28-2/h5-10,15,19H,11-14,16H2,1-4H3
• InChIKey: IITJRPCJTUJGJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5003847
• LogD (pH = 7.4): 3.0675151
• Log P: 3.3415349
• 摩尔折射率: 132.413 cm^3
• 极化性: 48.017857 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.87
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5