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

• ChemBase编号: 317118
• 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)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N(CC)CC
• InChI: InChI=1S/C23H33N3O3/c1-5-26(6-2)23(27)19-12-14-25(15-13-19)16-21-17(4)29-22(24-21)18-8-10-20(11-9-18)28-7-3/h8-11,19H,5-7,12-16H2,1-4H3
• InChIKey: WVEQLSSCKJLNTG-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-4-carboxamide
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5989535
• LogD (pH = 7.4): 2.3067322
• Log P: 2.7886102
• 摩尔折射率: 125.7457 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: 2.65
• LOG S: -3.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4