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

• ChemBase编号: 484549
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCCN(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(CCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C)C
• InChI: InChI=1S/C24H31N3O2/c1-25(2)15-10-16-26(3)22(28)18-24(17-19-11-6-5-7-12-19)20-13-8-9-14-21(20)27(4)23(24)29/h5-9,11-14H,10,15-18H2,1-4H3
• InChIKey: GKWCYEQYQKXALS-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]-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[3-(dimethylamino)propyl]-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[3-(dimethylamino)propyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.86689526
• LogD (pH = 7.4): 0.56454116
• Log P: 2.4568303
• 摩尔折射率: 117.2388 cm^3
• 极化性: 45.229267 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.95
• LOG S: -4.59
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8