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

• ChemBase编号: 444208
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H24N4O3/c1-5-22(9-14-20-17(25-21-14)13-7-6-8-13)18(24)15-10(2)16(12(4)23)19-11(15)3/h13,19H,5-9H2,1-4H3
• InChIKey: JSUKNDZOANXAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-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): 1.9592024
• LogD (pH = 7.4): 1.9591993
• Log P: 1.9592025
• 摩尔折射率: 96.0887 cm^3
• 极化性: 34.98557 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6