N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 751990
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cn1cncc1)F
• Canonical SMILES: Fc1cc(CNC(=O)Cn2ccnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H17FN4O/c1-10-11(2)20-16-12(5-13(17)6-14(10)16)7-19-15(22)8-21-4-3-18-9-21/h3-6,9,20H,7-8H2,1-2H3,(H,19,22)
• InChIKey: YCIHWPNOQMCGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(imidazol-1-yl)acetamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.54989
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.12827
• LogD (pH = 7.4): 1.5927043
• Log P: 1.6520884
• 摩尔折射率: 82.8194 cm^3
• 极化性: 31.845285 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4