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

• ChemBase编号: 626867
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(F)F)C(=O)CCC2)Cc1ccc(F)cc1
• Canonical SMILES: FC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccc(cc1)F)F
• InChI: InChI=1S/C20H21F3N2O2/c1-12-15(9-19(27)24-10-18(22)23)20-16(3-2-4-17(20)26)25(12)11-13-5-7-14(21)8-6-13/h5-8,18H,2-4,9-11H2,1H3,(H,24,27)
• InChIKey: PVCFDYIAEVBFJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.395311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.936332
• LogD (pH = 7.4): 2.9362934
• Log P: 2.9363325
• 摩尔折射率: 96.5793 cm^3
• 极化性: 35.613705 Å^3
• 极化表面积: 51.1 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: 2.48
• LOG S: -4.08
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6