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

• ChemBase编号: 74611
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: S(=O)(=O)(c1ccc2ccccc2c1)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O2S/c23-25(24,18-10-9-15-5-1-2-6-16(15)13-18)22-12-11-17-14-21-20-8-4-3-7-19(17)20/h1-10,13-14,21-22H,11-12H2
• InChIKey: FXOUQLFJHLPUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]naphthalene-2-sulfonamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]naphthalene-2-sulfonamide
• 别名: (2-Indol-3-ylethyl)(2-naphthylsulphonyl)amine

登记号

• MDL号: MFCD00245142
• PubChem SID: 162039530
• PubChem CID: 2737733

理论计算性质

• Acid pKa: 10.075677
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9043155
• LogD (pH = 7.4): 3.9035146
• Log P: 3.9043257
• 摩尔折射率: 100.0169 cm^3
• 极化性: 41.65998 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