2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase编号: 720817
• 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)CC(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H16FN5O3/c16-8-3-4-9-10(6-8)19-12(18-9)2-1-5-17-13(22)7-11-14(23)21-15(24)20-11/h3-4,6,11H,1-2,5,7H2,(H,17,22)(H,18,19)(H2,20,21,23,24)
• InChIKey: YNFCDUUULZUKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.628434
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.5953928
• LogD (pH = 7.4): -0.36094555
• Log P: -0.35426104
• 摩尔折射率: 80.8152 cm^3
• 极化性: 32.03329 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: -0.55
• LOG S: -2.47
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6