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

• ChemBase编号: 647044
• 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)NCCCN(C)C)Cc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H29N3O2/c1-25(2)15-9-14-24-21(27)17-23(16-18-10-5-4-6-11-18)19-12-7-8-13-20(19)26(3)22(23)28/h4-8,10-13H,9,14-17H2,1-3H3,(H,24,27)
• InChIKey: QLKNLRRBAKJXET-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-[3-(dimethylamino)propyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[3-(dimethylamino)propyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[3-(dimethylamino)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.869933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0906982
• LogD (pH = 7.4): 0.34050053
• Log P: 2.233154
• 摩尔折射率: 112.3421 cm^3
• 极化性: 43.3851 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8