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

• ChemBase编号: 786153
• 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(CC1)OCc1ccccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C25H30N2O4/c1-18-23(26-25(31-18)22-10-9-21(28-2)15-24(22)29-3)16-27-13-11-20(12-14-27)30-17-19-7-5-4-6-8-19/h4-10,15,20H,11-14,16-17H2,1-3H3
• InChIKey: TUOYGIWKVKCZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[2-(2,4-dimethoxyphenyl)-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): 1.3519194
• LogD (pH = 7.4): 3.0570724
• Log P: 3.532654
• 摩尔折射率: 131.0537 cm^3
• 极化性: 47.355186 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.96
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6