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

• ChemBase编号: 481771
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(n(c1C)c1ccccc1)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)19-21-18(22-26-19)12-23(5)20(25)17-11-14(3)24(15(17)4)16-9-7-6-8-10-16/h6-11,13H,12H2,1-5H3
• InChIKey: UDKGCXOIUVPTKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.856455
• LogD (pH = 7.4): 3.856455
• Log P: 3.856455
• 摩尔折射率: 113.3631 cm^3
• 极化性: 38.49859 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5