2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 562765
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCn2ccc3c2cccc3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H18FN3O3S/c1-21(10-11-22-9-8-13-4-2-3-5-17(13)22)18(23)15-12-14(26(20,24)25)6-7-16(15)19/h2-9,12H,10-11H2,1H3,(H2,20,24,25)
• InChIKey: NVTLFMTZKIRYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-(indol-1-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-(1H-indol-1-yl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.5499115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1440957
• LogD (pH = 7.4): 2.141416
• Log P: 2.14413
• 摩尔折射率: 97.3763 cm^3
• 极化性: 38.424118 Å^3
• 极化表面积: 85.4 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 5