2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase编号: 727301
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncc[nH]1)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)NCc1ncc[nH]1
• InChI: InChI=1S/C22H23FN4O2/c1-14-17(11-21(29)26-12-20-24-9-10-25-20)22-18(3-2-4-19(22)28)27(14)13-15-5-7-16(23)8-6-15/h5-10H,2-4,11-13H2,1H3,(H,24,25)(H,26,29)
• InChIKey: WQUNLFGVLLJVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(1H-imidazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(1H-imidazol-2-ylmethyl)acetamide
• 别名: 2-[1-(4-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.459234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5157349
• LogD (pH = 7.4): 2.124127
• Log P: 2.149166
• 摩尔折射率: 108.9133 cm^3
• 极化性: 40.663864 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.44
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6