2-(1-benzyl-1H-indol-5-yl)-N-methylethane-1-sulfonamide

• ChemBase编号: 174101
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(ccc2c(c1)ccn2Cc1ccccc1)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c1-19-23(21,22)12-10-15-7-8-18-17(13-15)9-11-20(18)14-16-5-3-2-4-6-16/h2-9,11,13,19H,10,12,14H2,1H3
• InChIKey: JAYORSKJTWWUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-1H-indol-5-yl)-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-(1-benzylindol-5-yl)-N-methylethanesulfonamide
• 别名: N-Methyl-1-(phenylmethyl)-1H-indole-5-ethanesulfonamide; N-Methyl-[2-(1-benzylindol-5-yl)ethane-1-sulfonamide

登记号

• CAS号: 894351-85-0
• PubChem SID: 164230011
• PubChem CID: 66973924

理论计算性质

• Acid pKa: 11.548909
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.900661
• LogD (pH = 7.4): 2.900634
• Log P: 2.9006612
• 摩尔折射率: 93.0508 cm^3
• 极化性: 37.73394 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - M325635

Intermediate for the preparation of Naratriptan and other indole sulfonamide derivatives.