2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 354214
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCOC)C)Cc1ccccc1
• Canonical SMILES: COCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(13-14-27-3)20(25)16-22(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)24(2)21(22)26/h4-12H,13-16H2,1-3H3
• InChIKey: JUFPHWAZMGOJBW-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-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3312504
• LogD (pH = 7.4): 2.3312504
• Log P: 2.3312504
• 摩尔折射率: 105.3978 cm^3
• 极化性: 40.700226 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7