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

• ChemBase编号: 635023
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H26N4O3/c1-7-22(9-14-20-15(25-21-14)8-10(2)3)18(24)16-11(4)17(13(6)23)19-12(16)5/h10,19H,7-9H2,1-6H3
• InChIKey: DJEXISJHJYVSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.200906
• LogD (pH = 7.4): 2.200903
• Log P: 2.200906
• 摩尔折射率: 97.865 cm^3
• 极化性: 35.70169 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 7