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

• ChemBase编号: 485023
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1cncc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1cncc1)F
• InChI: InChI=1S/C17H19FN4O/c1-3-15-11(2)14-7-13(18)6-12(17(14)21-15)8-20-16(23)9-22-5-4-19-10-22/h4-7,10,21H,3,8-9H2,1-2H3,(H,20,23)
• InChIKey: IQHSLMUCDRFCGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612949
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6507925
• LogD (pH = 7.4): 2.1152267
• Log P: 2.1746109
• 摩尔折射率: 87.3434 cm^3
• 极化性: 33.6843 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.56
• LOG S: -4.49
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4