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

• ChemBase编号: 576204
• 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(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)C1NC(=O)N(C1)C
• InChI: InChI=1S/C15H17N5O3/c1-19(14(21)13-9-20(2)15(22)17-13)8-11-6-12(18-23-11)10-4-3-5-16-7-10/h3-7,13H,8-9H2,1-2H3,(H,17,22)
• InChIKey: IRAJQTFITYOOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7255731
• LogD (pH = 7.4): -0.7097661
• Log P: -0.7095586
• 摩尔折射率: 81.8486 cm^3
• 极化性: 32.1153 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: -1.34
• LOG S: -1.67
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4