(benzylsulfamoyl)[2-(7-methyl-1H-indol-3-yl)ethyl]amine

• ChemBase编号: 331728
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c1-14-6-5-9-17-16(13-19-18(14)17)10-11-20-24(22,23)21-12-15-7-3-2-4-8-15/h2-9,13,19-21H,10-12H2,1H3
• InChIKey: LXJSBNCLBSHODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(7-methyl-1H-indol-3-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(7-methyl-1H-indol-3-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(7-methyl-1H-indol-3-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.782577
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.805836
• LogD (pH = 7.4): 2.8056796
• Log P: 2.805839
• 摩尔折射率: 96.7429 cm^3
• 极化性: 39.180237 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.45
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5