2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2-difluoroethyl)acetamide

• ChemBase编号: 505868
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(F)F)Cc1ccccc1
• Canonical SMILES: FC(CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)F
• InChI: InChI=1S/C20H20F2N2O2/c1-24-16-10-6-5-9-15(16)20(19(24)26,11-14-7-3-2-4-8-14)12-18(25)23-13-17(21)22/h2-10,17H,11-13H2,1H3,(H,23,25)
• InChIKey: CQJUGYSHCGFRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2-difluoroethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2,2-difluoroethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2-difluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.922942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6208854
• LogD (pH = 7.4): 2.620874
• Log P: 2.6208856
• 摩尔折射率: 94.018 cm^3
• 极化性: 35.752834 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6