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

• ChemBase编号: 670851
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23N3O3S/c1-3-14-11(2)13-9-12(6-7-15(13)19-14)10-18-16(20)5-4-8-23(17,21)22/h6-7,9,19H,3-5,8,10H2,1-2H3,(H,18,20)(H2,17,21,22)
• InChIKey: QFWMVWPHOUDGCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700902
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0960703
• LogD (pH = 7.4): 1.0960513
• Log P: 1.0960706
• 摩尔折射率: 90.8626 cm^3
• 极化性: 36.616753 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: 1.14
• LOG S: -2.63
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 7