3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 728769
• 分子式: C16H15FN4O4
• 平均质量: 346.3131032
• 单一同位素质量: 346.1077332
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1onc(c1)c1ccccc1F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H15FN4O4/c17-11-4-2-1-3-10(11)13-7-9(25-21-13)8-18-14(22)6-5-12-15(23)20-16(24)19-12/h1-4,7,12H,5-6,8H2,(H,18,22)(H2,19,20,23,24)
• InChIKey: CMJVZNTYLIXKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.63282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.366892
• LogD (pH = 7.4): 0.36441952
• Log P: 0.36692378
• 摩尔折射率: 83.962 cm^3
• 极化性: 32.838226 Å^3
• 极化表面积: 113.33 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: -0.65
• LOG S: -2.48
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 6