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

• ChemBase编号: 347593
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1([nH]c(cc1)c1ccccc1)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)c1ccc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2/c1-11-17-15(22-19-11)10-20(2)16(21)14-9-8-13(18-14)12-6-4-3-5-7-12/h3-9,18H,10H2,1-2H3
• InChIKey: LCFYDDUZTUTHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.483259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8788203
• LogD (pH = 7.4): 1.8788172
• Log P: 1.8788203
• 摩尔折射率: 83.7599 cm^3
• 极化性: 31.953814 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.84
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4