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

• ChemBase编号: 705824
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC(F)F
• Canonical SMILES: FC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)F
• InChI: InChI=1S/C21H24F2N2O2/c1-14-16(12-20(27)24-13-19(22)23)21-17(8-5-9-18(21)26)25(14)11-10-15-6-3-2-4-7-15/h2-4,6-7,19H,5,8-13H2,1H3,(H,24,27)
• InChIKey: OEFBUWHMLBIGOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8310175
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0822914
• LogD (pH = 7.4): 3.0822773
• Log P: 3.0822916
• 摩尔折射率: 101.1179 cm^3
• 极化性: 37.614803 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7