N,N-dimethyl-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 613183
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(no1)CN1C(=O)CC(C1)c1ccccc1)C(=O)N(C)C
• Canonical SMILES: O=C1CC(CN1Cc1noc(n1)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-19(2)16(22)15-17-13(18-23-15)10-20-9-12(8-14(20)21)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
• InChIKey: YKAMKWOYIDQXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87141
• LogD (pH = 7.4): 0.8714101
• Log P: 0.8714101
• 摩尔折射率: 84.8096 cm^3
• 极化性: 31.312067 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.83
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4