2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-tert-butylacetamide

• ChemBase编号: 468829
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC(C)(C)C
• InChI: InChI=1S/C22H26N2O2/c1-21(2,3)23-19(25)15-22(14-16-10-6-5-7-11-16)17-12-8-9-13-18(17)24(4)20(22)26/h5-13H,14-15H2,1-4H3,(H,23,25)
• InChIKey: VQJUBAILZLSBLX-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-tert-butylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-tert-butylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(tert-butyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.637461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2085094
• LogD (pH = 7.4): 3.2085094
• Log P: 3.2085094
• 摩尔折射率: 103.2632 cm^3
• 极化性: 40.016132 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5