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

• ChemBase编号: 559308
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC)C)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C21H24N2O2/c1-4-22(2)19(24)15-21(14-16-10-6-5-7-11-16)17-12-8-9-13-18(17)23(3)20(21)25/h5-13H,4,14-15H2,1-3H3
• InChIKey: BDVYPNQLYUPIQB-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-ethyl-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-ethyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7350338
• LogD (pH = 7.4): 2.7350338
• Log P: 2.7350338
• 摩尔折射率: 99.1029 cm^3
• 极化性: 38.172153 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.11
• LOG S: -4.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5