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

• ChemBase编号: 792607
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-19(15(21)14-10-20(2)16(22)17-14)9-12-8-13(18-23-12)11-6-4-3-5-7-11/h3-8,14H,9-10H2,1-2H3,(H,17,22)
• InChIKey: AIEYFUMWPNNMJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50811344
• LogD (pH = 7.4): 0.50811297
• Log P: 0.50811386
• 摩尔折射率: 84.0055 cm^3
• 极化性: 32.984917 Å^3
• 极化表面积: 78.68 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: -0.04
• LOG S: -2.77
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4