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

• ChemBase编号: 649356
• 分子式: C15H20FN3O3S
• 平均质量: 341.4010032
• 单一同位素质量: 341.12094074
• SMILES: S(=O)(=O)(N(CCNC(=O)Cc1c([nH]c2c1cccc2F)C)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C15H20FN3O3S/c1-10-12(11-5-4-6-13(16)15(11)18-10)9-14(20)17-7-8-19(2)23(3,21)22/h4-6,18H,7-9H2,1-3H3,(H,17,20)
• InChIKey: SEGIKFKPJQDTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.385602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20933047
• LogD (pH = 7.4): 0.20933044
• Log P: 0.20933048
• 摩尔折射率: 86.4284 cm^3
• 极化性: 34.558533 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.45
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5