N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 74600
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3
• InChIKey: VPIUVBLEDIDJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfonamide
• 别名: (2-Indol-3-ylethyl)((4-methylphenyl)sulphonyl)amine

登记号

• MDL号: MFCD00033471
• PubChem SID: 162039519
• PubChem CID: 2737722

理论计算性质

• Acid pKa: 10.403017
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4282656
• LogD (pH = 7.4): 3.4278884
• Log P: 3.4282703
• 摩尔折射率: 88.6079 cm^3
• 极化性: 35.854343 Å^3
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true