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

• ChemBase编号: 488237
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cc(ccc2)C)C)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C18H20N4O2/c1-11-6-5-7-14(8-11)17-20-15(24-21-17)10-22(4)18(23)16-12(2)9-13(3)19-16/h5-9,19H,10H2,1-4H3
• InChIKey: WRRXUBBSHVIYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3457167
• LogD (pH = 7.4): 3.3457167
• Log P: 3.345717
• 摩尔折射率: 104.765 cm^3
• 极化性: 34.82832 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: 2.76
• LOG S: -3.92
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4