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

• ChemBase编号: 480135
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-17-22(16-26-13-11-18(12-14-26)24(27)28-2)25-23(29-17)19-7-6-10-21(15-19)30-20-8-4-3-5-9-20/h3-10,15,18H,11-14,16H2,1-2H3
• InChIKey: DISQTYYOHQFWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.242351
• LogD (pH = 7.4): 3.6931956
• Log P: 3.8816292
• 摩尔折射率: 124.431 cm^3
• 极化性: 44.967705 Å^3
• 极化表面积: 64.8 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: 4.12
• LOG S: -4.83
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6