3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 618021
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C16H17FN4O3/c1-21(14(22)5-4-13-15(23)20-16(24)19-13)8-11-7-9-6-10(17)2-3-12(9)18-11/h2-3,6-7,13,18H,4-5,8H2,1H3,(H2,19,20,23,24)
• InChIKey: BBNUWFCUWYADNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.638001
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.29170945
• LogD (pH = 7.4): 0.289266
• Log P: 0.29174075
• 摩尔折射率: 83.739 cm^3
• 极化性: 32.87305 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.7
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5