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

• ChemBase编号: 626333
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H22N4O3/c1-9-14(10(2)18-15(9)11(3)22)17(23)21(4)8-13-19-16(24-20-13)12-6-5-7-12/h12,18H,5-8H2,1-4H3
• InChIKey: CZQDJRQJEXLOSG-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,2,4-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.462918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6094184
• LogD (pH = 7.4): 1.6094152
• Log P: 1.6094185
• 摩尔折射率: 91.3401 cm^3
• 极化性: 33.155067 Å^3
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5