N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 856679
• 分子式: C16H12F2N4O3
• 平均质量: 346.2882864
• 单一同位素质量: 346.0877467
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H12F2N4O3/c17-10-3-4-13(11(18)6-10)25-15-9(2-1-5-19-15)7-20-14(23)12-8-21-16(24)22-12/h1-6,8H,7H2,(H,20,23)(H2,21,22,24)
• InChIKey: BRENZTQJXWKMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5632846
• LogD (pH = 7.4): 1.5560224
• Log P: 1.563434
• 摩尔折射率: 83.8116 cm^3
• 极化性: 31.083937 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.59
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5