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

• ChemBase编号: 512907
• 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)(CCC(=O)N(CCNC)C)Cc1ccccc1
• Canonical SMILES: CNCCN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H29N3O2/c1-24-15-16-25(2)21(27)13-14-23(17-18-9-5-4-6-10-18)19-11-7-8-12-20(19)26(3)22(23)28/h4-12,24H,13-17H2,1-3H3
• InChIKey: IPBBADHUHUHOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7224591
• LogD (pH = 7.4): 0.32808363
• Log P: 2.4583912
• 摩尔折射率: 111.6797 cm^3
• 极化性: 43.38517 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: 2.5
• LOG S: -4.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8