3-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 592648
• 分子式: C18H18FNO5S
• 平均质量: 379.4026232
• 单一同位素质量: 379.0889719
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(F)cccc1)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)c1ccccc1F
• InChI: InChI=1S/C18H18FNO5S/c19-17-6-2-1-5-16(17)12-8-13(18(21)22)10-15(9-12)26(23,24)20-11-14-4-3-7-25-14/h1-2,5-6,8-10,14,20H,3-4,7,11H2,(H,21,22)
• InChIKey: NOPMCMMNBITNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 2'-fluoro-5-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6541438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.825944
• LogD (pH = 7.4): -0.65510786
• Log P: 2.669052
• 摩尔折射率: 93.9761 cm^3
• 极化性: 37.75548 Å^3
• 极化表面积: 92.7 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: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5