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

• ChemBase编号: 537059
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-18-23(16-26-13-11-19(12-14-26)17-27-2)25-24(28-18)20-7-6-10-22(15-20)29-21-8-4-3-5-9-21/h3-10,15,19H,11-14,16-17H2,1-2H3
• InChIKey: LYYDCJDYCCROKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6524665
• LogD (pH = 7.4): 3.4121766
• Log P: 4.0844116
• 摩尔折射率: 124.5735 cm^3
• 极化性: 44.907063 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.61
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6