2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 585925
• 分子式: C17H15FN4O4
• 平均质量: 358.3238032
• 单一同位素质量: 358.1077332
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H15FN4O4/c18-11-5-1-2-6-13(11)26-16-10(4-3-7-19-16)9-20-14(23)8-12-15(24)22-17(25)21-12/h1-7,12H,8-9H2,(H,20,23)(H2,21,22,24,25)
• InChIKey: KLRMWNQRMPQQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.603431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.63762414
• LogD (pH = 7.4): 0.6350328
• Log P: 0.63771266
• 摩尔折射率: 87.5207 cm^3
• 极化性: 33.519577 Å^3
• 极化表面积: 109.42 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: 3
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6