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

• ChemBase编号: 536961
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O3/c1-10-7-5-6-8-14(10)18-22-15(26-23-18)9-20-19(25)16-11(2)17(13(4)24)21-12(16)3/h5-8,21H,9H2,1-4H3,(H,20,25)
• InChIKey: MZFUNCRYQBHFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.502241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5815413
• LogD (pH = 7.4): 2.5815122
• Log P: 2.5815418
• 摩尔折射率: 110.2711 cm^3
• 极化性: 36.742924 Å^3
• 极化表面积: 100.88 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: 2
• Log P: 3.38
• LOG S: -4.66
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5