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

• ChemBase编号: 571997
• 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)NCCN(C)C)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C22H27N3O2/c1-24(2)14-13-23-20(26)16-22(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)25(3)21(22)27/h4-12H,13-16H2,1-3H3,(H,23,26)
• InChIKey: DQNWREZTVAWEJO-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]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(dimethylamino)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(dimethylamino)ethyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.787253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71495473
• LogD (pH = 7.4): 1.0335394
• Log P: 2.1731944
• 摩尔折射率: 107.4767 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7