N,1-dimethyl-2-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-4-carboxamide

• ChemBase编号: 431082
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H17N5O3/c1-19(14(21)11-8-20(2)15(22)16-11)9-12-17-13(18-23-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,22)
• InChIKey: LIWPFRBJIOAASS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.961116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73014116
• LogD (pH = 7.4): 0.7301401
• Log P: 0.73014116
• 摩尔折射率: 93.276 cm^3
• 极化性: 31.486862 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 1.03
• LOG S: -2.38
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4