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

• ChemBase编号: 584152
• 分子式: C19H18N2O5S
• 平均质量: 386.42162
• 单一同位素质量: 386.09364269
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)O)c1)c1c(C#N)cccc1)NCC1OCCC1
• Canonical SMILES: N#Cc1ccccc1c1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C19H18N2O5S/c20-11-13-4-1-2-6-18(13)14-8-15(19(22)23)10-17(9-14)27(24,25)21-12-16-5-3-7-26-16/h1-2,4,6,8-10,16,21H,3,5,7,12H2,(H,22,23)
• InChIKey: YGZUSSLZLCBAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6608021
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5457684
• LogD (pH = 7.4): -0.9391603
• Log P: 2.382446
• 摩尔折射率: 99.4813 cm^3
• 极化性: 39.89308 Å^3
• 极化表面积: 116.49 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.2
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 5