N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide

• ChemBase编号: 646432
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCCS(=O)(=O)N)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCCS(=O)(=O)N)F
• InChI: InChI=1S/C16H22FN3O3S/c1-3-14-10(2)13-8-12(17)7-11(16(13)20-14)9-19-15(21)5-4-6-24(18,22)23/h7-8,20H,3-6,9H2,1-2H3,(H,19,21)(H2,18,22,23)
• InChIKey: KTLSIDAQACJCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 11.700617
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2387723
• LogD (pH = 7.4): 1.2387533
• Log P: 1.2387725
• 摩尔折射率: 91.079 cm^3
• 极化性: 36.309044 Å^3
• 极化表面积: 105.05 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: 3
• Log P: 1.28
• LOG S: -2.88
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7