({[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 729984
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1([nH]c2c(c1C)cc(CNS(=O)(=O)N(C)C)cc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H20FN3O2S/c1-12-15-10-13(11-20-25(23,24)22(2)3)8-9-17(15)21-18(12)14-6-4-5-7-16(14)19/h4-10,20-21H,11H2,1-3H3
• InChIKey: HPKPQWMIVRDJPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7263074
• LogD (pH = 7.4): 2.7262764
• Log P: 2.7263093
• 摩尔折射率: 97.5021 cm^3
• 极化性: 40.242195 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3