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

• ChemBase编号: 686671
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-19-24(18-27-14-12-23(13-15-27)29-17-16-28-2)26-25(30-19)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,23H,12-18H2,1-2H3
• InChIKey: TYDDVWMFKGMGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4799268
• LogD (pH = 7.4): 3.2025585
• Log P: 3.7237735
• 摩尔折射率: 129.6944 cm^3
• 极化性: 48.092022 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.47
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7