5-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 758576
• 分子式: C14H15FN4O2
• 平均质量: 290.2929032
• 单一同位素质量: 290.11790396
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C14H15FN4O2/c15-10-1-2-11-9(7-10)8-12(18-11)13(20)16-3-5-19-6-4-17-14(19)21/h1-2,7-8,18H,3-6H2,(H,16,20)(H,17,21)
• InChIKey: PNQCBWWEWHOAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.41944
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.17317155
• LogD (pH = 7.4): 0.17316803
• Log P: 0.17317168
• 摩尔折射率: 75.1082 cm^3
• 极化性: 28.893791 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.16
• LOG S: -4.27
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4