2-(1-methyl-1H-pyrrol-2-yl)-2-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 787306
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H14N4O3/c1-20-9-5-8-12(20)14(21)15(22)17-10-13-18-19-16(23-13)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,17,22)
• InChIKey: MWRXRNSKGSINTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.483164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93463135
• LogD (pH = 7.4): 0.9346
• Log P: 0.93463176
• 摩尔折射率: 94.4744 cm^3
• 极化性: 31.58984 Å^3
• 极化表面积: 90.02 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: -0.25
• LOG S: -2.56
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5