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

• ChemBase编号: 431250
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(F)(F)F)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-25-16-10-6-5-9-15(16)19(18(25)27,11-14-7-3-2-4-8-14)12-17(26)24-13-20(21,22)23/h2-10H,11-13H2,1H3,(H,24,26)
• InChIKey: DBEVBUDQWVJGEN-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-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.076236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1096358
• LogD (pH = 7.4): 3.1088362
• Log P: 3.109646
• 摩尔折射率: 94.9077 cm^3
• 极化性: 35.543797 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: 3.57
• LOG S: -4.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6