2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2,2-difluoroethyl)acetamide

• ChemBase编号: 727304
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: n1(c2c(c(c1C)CC(=O)NCC(F)F)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: FC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)F
• InChI: InChI=1S/C20H22F2N2O2/c1-13-15(10-19(26)23-11-18(21)22)20-16(8-5-9-17(20)25)24(13)12-14-6-3-2-4-7-14/h2-4,6-7,18H,5,8-12H2,1H3,(H,23,26)
• InChIKey: QFIVHKUEHIXTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7936304
• LogD (pH = 7.4): 2.7936165
• Log P: 2.7936304
• 摩尔折射率: 96.3629 cm^3
• 极化性: 35.858013 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: 2.43
• LOG S: -3.9
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6