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

• ChemBase编号: 596530
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-17-22(16-26-14-12-21(13-15-26)24(27)28-2)25-23(29-17)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,21H,12-16H2,1-2H3
• InChIKey: RFEKZRMQWNWYIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.369079
• LogD (pH = 7.4): 3.8326404
• Log P: 4.0285673
• 摩尔折射率: 123.3264 cm^3
• 极化性: 45.620384 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.26
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5