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

• ChemBase编号: 583513
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: n1(c2c(c(c1C)CC(=O)NC1C(=O)OCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F)NC1CCOC1=O
• InChI: InChI=1S/C22H23FN2O4/c1-13-15(11-20(27)24-17-9-10-29-22(17)28)21-18(7-4-8-19(21)26)25(13)12-14-5-2-3-6-16(14)23/h2-3,5-6,17H,4,7-12H2,1H3,(H,24,27)
• InChIKey: NPUBHQBQIMLSAY-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-(2-oxooxolan-3-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(2-oxooxolan-3-yl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(2-oxotetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.608974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1942647
• LogD (pH = 7.4): 2.1942413
• Log P: 2.1942651
• 摩尔折射率: 105.5143 cm^3
• 极化性: 39.86235 Å^3
• 极化表面积: 77.4 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.15
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 5