3-benzyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 482260
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H29N3O2/c1-3-26-13-15-27(16-14-26)22(28)18-24(17-19-9-5-4-6-10-19)20-11-7-8-12-21(20)25(2)23(24)29/h4-12H,3,13-18H2,1-2H3
• InChIKey: LKFPYCDCBCZORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-benzyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methylindol-2-one
• 别名: 3-benzyl-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-indol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7546567
• LogD (pH = 7.4): 2.3146985
• Log P: 2.5821533
• 摩尔折射率: 115.153 cm^3
• 极化性: 44.49621 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.02
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5