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

• ChemBase编号: 757957
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C(C)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)[nH]c(c1C)C(=O)C)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O3/c1-12(2)25(21(27)18-13(3)19(15(5)26)22-14(18)4)11-17-23-20(24-28-17)16-9-7-6-8-10-16/h6-10,12,22H,11H2,1-5H3
• InChIKey: AYOXOOGMTBCVOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-isopropyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-isopropyl-2,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.448553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0776002
• LogD (pH = 7.4): 3.077597
• Log P: 3.0776002
• 摩尔折射率: 119.294 cm^3
• 极化性: 40.49398 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: 2.76
• LOG S: -4.04
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5