N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 687072
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C21H26N4O2/c1-5-25(14-19-22-20(27-23-19)13-15(2)3)21(26)18-12-11-17(24(18)4)16-9-7-6-8-10-16/h6-12,15H,5,13-14H2,1-4H3
• InChIKey: RMTRCNYEKUMWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5-phenylpyrrole-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8413312
• LogD (pH = 7.4): 3.8413312
• Log P: 3.8413312
• 摩尔折射率: 107.1817 cm^3
• 极化性: 41.082756 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7