2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 860688
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: n1(c2c(c(c1C)CC(=O)NCCSC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CSCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-15-17(13-20(25)22-11-12-26-2)21-18(9-6-10-19(21)24)23(15)14-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,25)
• InChIKey: LPRMWVJSUDLZCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.57937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1196637
• LogD (pH = 7.4): 3.1196637
• Log P: 3.1196637
• 摩尔折射率: 108.9284 cm^3
• 极化性: 41.320103 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.5
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6