N-[2-(ethanesulfonyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 402981
• 分子式: C15H19FN2O3S
• 平均质量: 326.3863632
• 单一同位素质量: 326.1100417
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCS(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C15H19FN2O3S/c1-3-22(20,21)8-7-17-14(19)9-12-10(2)18-15-11(12)5-4-6-13(15)16/h4-6,18H,3,7-9H2,1-2H3,(H,17,19)
• InChIKey: KPWOPCHQNQXREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.375304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6574425
• LogD (pH = 7.4): 0.65744245
• Log P: 0.6574425
• 摩尔折射率: 83.2701 cm^3
• 极化性: 33.406975 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.64
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6