{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine

• ChemBase编号: 862197
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: S(=O)(=O)(NCc1c2[nH]c(c(c2cc(c1)C)C)CC)N(C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-6-14-11(3)13-8-10(2)7-12(15(13)17-14)9-16-21(19,20)18(4)5/h7-8,16-17H,6,9H2,1-5H3
• InChIKey: NGZSAPQKPNQSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]sulfamoyl}dimethylamine
• 别名: N'-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.420016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.251884
• LogD (pH = 7.4): 2.2518492
• Log P: 2.251886
• 摩尔折射率: 86.9869 cm^3
• 极化性: 35.016888 Å^3

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.54