3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 661467
• 分子式: C15H16FN5O3
• 平均质量: 333.3176432
• 单一同位素质量: 333.12371762
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C15H16FN5O3/c1-21(13(22)5-4-10-14(23)20-15(24)19-10)7-12-17-9-3-2-8(16)6-11(9)18-12/h2-3,6,10H,4-5,7H2,1H3,(H,17,18)(H2,19,20,23,24)
• InChIKey: JMRXUIXRRAAROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.620841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5174198
• LogD (pH = 7.4): -0.3724439
• Log P: -0.36759773
• 摩尔折射率: 81.0125 cm^3
• 极化性: 32.03274 Å^3
• 极化表面积: 107.19 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: -0.52
• LOG S: -2.5
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5