N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 594951
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C19H28N2O3S/c1-12(2)11-25(23,24)9-8-20-17(22)10-16-15(5)21-19-14(4)7-6-13(3)18(16)19/h6-7,12,21H,8-11H2,1-5H3,(H,20,22)
• InChIKey: GFANOIZUIPGASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(2-methylpropanesulfonyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.709493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4290786
• LogD (pH = 7.4): 2.4290786
• Log P: 2.4290786
• 摩尔折射率: 102.1317 cm^3
• 极化性: 40.92909 Å^3
• 极化表面积: 79.03 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: 2
• Log P: 2.38
• LOG S: -3.89
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 7