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

• ChemBase编号: 465177
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(c2ncc[nH]2)cccc1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2ccccc2c2[nH]ccn2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H19FN4O/c1-12-13(2)26-19-14(9-15(22)10-18(12)19)11-25-21(27)17-6-4-3-5-16(17)20-23-7-8-24-20/h3-10,26H,11H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: WZNQEEBEDXLWHK-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-2-yl)benzamide
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.355226
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0666287
• LogD (pH = 7.4): 3.6138012
• Log P: 3.6327822
• 摩尔折射率: 114.1959 cm^3
• 极化性: 40.055134 Å^3
• 极化表面积: 73.57 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: 3.04
• LOG S: -4.44
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4