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

• ChemBase编号: 342888
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(C)cccc2)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1C)C
• InChI: InChI=1S/C25H30N2O4/c1-17-7-5-6-8-23(17)31-19-11-13-27(14-12-19)16-22-18(2)30-25(26-22)21-10-9-20(28-3)15-24(21)29-4/h5-10,15,19H,11-14,16H2,1-4H3
• InChIKey: OPXODBDAPBAOEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.125541
• LogD (pH = 7.4): 3.7156625
• Log P: 4.0126276
• 摩尔折射率: 130.991 cm^3
• 极化性: 47.26758 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: 3.92
• LOG S: -4.46
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5