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

• ChemBase编号: 786185
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCNC)C)Cc1ccccc1
• Canonical SMILES: CNCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-23-13-14-24(2)20(26)16-22(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)25(3)21(22)27/h4-12,23H,13-16H2,1-3H3
• InChIKey: SHOJXTXBMLTQEL-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-methyl-N-[2-(methylamino)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-methyl-N-[2-(methylamino)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-[2-(methylamino)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1670277
• LogD (pH = 7.4): -0.11648481
• Log P: 2.0138226
• 摩尔折射率: 107.0787 cm^3
• 极化性: 41.541172 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.24
• LOG S: -3.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7