N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 780380
• 分子式: C17H14F2N4O4
• 平均质量: 376.3142664
• 单一同位素质量: 376.09831139
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C17H14F2N4O4/c18-11-3-4-13(12(19)6-11)27-16-10(2-1-5-20-16)7-21-14(24)8-23-9-15(25)22-17(23)26/h1-6H,7-9H2,(H,21,24)(H,22,25,26)
• InChIKey: AMBRZEBWJVMCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.617662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55503386
• LogD (pH = 7.4): 0.5525279
• Log P: 0.55512166
• 摩尔折射率: 88.1891 cm^3
• 极化性: 33.31357 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.35
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6