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

• ChemBase编号: 687382
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)NC(CO)(C)C)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C22H27FN2O3/c1-14-16(11-20(28)24-22(2,3)13-26)21-18(9-6-10-19(21)27)25(14)12-15-7-4-5-8-17(15)23/h4-5,7-8,26H,6,9-13H2,1-3H3,(H,24,28)
• InChIKey: HTQFPUCEWVLMNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4770463
• LogD (pH = 7.4): 2.477046
• Log P: 2.4770463
• 摩尔折射率: 107.3682 cm^3
• 极化性: 40.398666 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6