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

• ChemBase编号: 537578
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C27H33N3O3/c1-4-30(5-2)27(31)21-14-16-29(17-15-21)19-25-20(3)32-26(28-25)22-10-9-13-24(18-22)33-23-11-7-6-8-12-23/h6-13,18,21H,4-5,14-17,19H2,1-3H3
• InChIKey: QAGLVELASDUSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9110248
• LogD (pH = 7.4): 3.6155827
• Log P: 4.089761
• 摩尔折射率: 140.7747 cm^3
• 极化性: 50.944828 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: 4.2
• LOG S: -4.54
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6