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

• ChemBase编号: 543779
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2c(Cl)cccc2)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCC(CC1)Oc1ccccc1Cl)C
• InChI: InChI=1S/C24H27ClN2O4/c1-16-20(26-24(30-16)18-7-6-10-22(28-2)23(18)29-3)15-27-13-11-17(12-14-27)31-21-9-5-4-8-19(21)25/h4-10,17H,11-15H2,1-3H3
• InChIKey: NLVWFPPOTKPBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chlorophenoxy)-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-chlorophenoxy)-1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(2-chlorophenoxy)-1-{[2-(2,3-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): 2.3040876
• LogD (pH = 7.4): 3.8490508
• Log P: 4.103251
• 摩尔折射率: 130.7546 cm^3
• 极化性: 47.392353 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: 3.7
• LOG S: -4.89
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5