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

• ChemBase编号: 348805
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCCSC)Cc1ccccc1
• Canonical SMILES: CSCCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O2S/c1-24-19-12-7-6-11-18(19)22(21(24)26,15-17-9-4-3-5-10-17)16-20(25)23-13-8-14-27-2/h3-7,9-12H,8,13-16H2,1-2H3,(H,23,25)
• InChIKey: HKKGQXHXAVJPLX-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-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.784586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.162786
• LogD (pH = 7.4): 3.1627862
• Log P: 3.1627862
• 摩尔折射率: 111.2949 cm^3
• 极化性: 43.07303 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8