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

• ChemBase编号: 529347
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCN(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(CCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C)C
• InChI: InChI=1S/C23H29N3O2/c1-24(2)14-15-25(3)21(27)17-23(16-18-10-6-5-7-11-18)19-12-8-9-13-20(19)26(4)22(23)28/h5-13H,14-17H2,1-4H3
• InChIKey: RUKUPFXMAJFXJX-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-(dimethylamino)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45820224
• LogD (pH = 7.4): 1.297038
• Log P: 2.3968704
• 摩尔折射率: 112.3734 cm^3
• 极化性: 43.3851 Å^3
• 极化表面积: 43.86 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: 2.73
• LOG S: -4.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7