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

• ChemBase编号: 491648
• 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)NCCSCC)Cc1ccccc1
• Canonical SMILES: CCSCCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O2S/c1-3-27-14-13-23-20(25)16-22(15-17-9-5-4-6-10-17)18-11-7-8-12-19(18)24(2)21(22)26/h4-12H,3,13-16H2,1-2H3,(H,23,25)
• InChIKey: PQKIALZTGBKJMK-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-[2-(ethylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(ethylsulfanyl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(ethylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.751694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.199949
• LogD (pH = 7.4): 3.199949
• Log P: 3.199949
• 摩尔折射率: 111.3813 cm^3
• 极化性: 43.074448 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: 3.45
• LOG S: -4.93
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8