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

• ChemBase编号: 733704
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCC(F)(F)F
• InChI: InChI=1S/C21H21F3N2O2/c1-26-17-10-6-5-9-16(17)20(19(26)28,13-15-7-3-2-4-8-15)14-18(27)25-12-11-21(22,23)24/h2-10H,11-14H2,1H3,(H,25,27)
• InChIKey: TZCANYGMYMIUNM-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-(3,3,3-trifluoropropyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3,3,3-trifluoropropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3,3,3-trifluoropropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.277136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2832716
• LogD (pH = 7.4): 3.2832716
• Log P: 3.2832716
• 摩尔折射率: 99.3595 cm^3
• 极化性: 37.36748 Å^3
• 极化表面积: 49.41 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: 3.45
• LOG S: -4.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7