2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 863630
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(C(=O)NN2c3c(CCC2)cccc3)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NN1CCCc2c1cccc2
• InChI: InChI=1S/C13H14N4O2/c18-12(10-8-14-13(19)15-10)16-17-7-3-5-9-4-1-2-6-11(9)17/h1-2,4,6,8H,3,5,7H2,(H,16,18)(H2,14,15,19)
• InChIKey: WGRNJWYVVJCBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(1,2,3,4-tetrahydroquinolin-1-yl)-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-(3,4-dihydro-1(2H)-quinolinyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.09186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0862442
• LogD (pH = 7.4): 1.0783073
• Log P: 1.0863851
• 摩尔折射率: 80.8686 cm^3
• 极化性: 26.1639 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.7
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 2