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

• ChemBase编号: 488364
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CC(=O)NC)C)Cc1ccccc1
• Canonical SMILES: CNC(=O)CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H25N3O3/c1-23-19(26)15-24(2)20(27)14-22(13-16-9-5-4-6-10-16)17-11-7-8-12-18(17)25(3)21(22)28/h4-12H,13-15H2,1-3H3,(H,23,26)
• InChIKey: LXIYXIRCSSXGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamido]-N-methylacetamide
• IUPAC传统名: 2-[2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methylacetamido]-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.39806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2729427
• LogD (pH = 7.4): 1.2729427
• Log P: 1.2729427
• 摩尔折射率: 107.1578 cm^3
• 极化性: 41.218277 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6