3-({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid

• ChemBase编号: 233435
• 分子式: C20H15NO6S
• 平均质量: 397.4012
• 单一同位素质量: 397.06200821
• SMILES: S(=O)(=O)(Nc1cc2c(c3c(o2)cccc3)cc1OC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1cc2c(cc1NS(=O)(=O)c1cccc(c1)C(=O)O)oc1c2cccc1
• InChI: InChI=1S/C20H15NO6S/c1-26-19-10-15-14-7-2-3-8-17(14)27-18(15)11-16(19)21-28(24,25)13-6-4-5-12(9-13)20(22)23/h2-11,21H,1H3,(H,22,23)
• InChIKey: IEEUZIRGRWFUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid
• IUPAC传统名: 3-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}sulfamoyl)benzoic acid
• 别名: 3-{[(2-methoxydibenzo[b,d]furan-3-yl)amino]sulfonyl}benzoic acid

登记号

• MDL号: MFCD03961560
• PubChem SID: 164289345
• PubChem CID: 2142607

理论计算性质

• Acid pKa: 3.7431073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3637465
• LogD (pH = 7.4): -0.66808945
• Log P: 3.138824
• 摩尔折射率: 101.7784 cm^3
• 极化性: 41.914692 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.696

产品相关信息

• 纯度: 95%