1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 838415
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C23H33N3O3/c1-5-26(6-2)23(27)19-9-8-14-25(15-19)16-21-17(4)29-22(24-21)18-10-12-20(13-11-18)28-7-3/h10-13,19H,5-9,14-16H2,1-4H3
• InChIKey: UKLXFGXRSKHZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44186965
• LogD (pH = 7.4): 2.2096934
• Log P: 2.9445176
• 摩尔折射率: 125.5917 cm^3
• 极化性: 44.964703 Å^3
• 极化表面积: 58.81 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: 3.83
• LOG S: -3.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4