5-[2-(tert-butylsulfamoyl)phenyl]-N-(propan-2-yl)furan-2-carboxamide

• ChemBase编号: 383304
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1c(c2oc(C(=O)NC(C)C)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(o1)c1ccccc1S(=O)(=O)NC(C)(C)C)C
• InChI: InChI=1S/C18H24N2O4S/c1-12(2)19-17(21)15-11-10-14(24-15)13-8-6-7-9-16(13)25(22,23)20-18(3,4)5/h6-12,20H,1-5H3,(H,19,21)
• InChIKey: VIVVPLVBIYMGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(tert-butylsulfamoyl)phenyl]-N-(propan-2-yl)furan-2-carboxamide
• IUPAC传统名: 5-[2-(tert-butylsulfamoyl)phenyl]-N-isopropylfuran-2-carboxamide
• 别名: 5-{2-[(tert-butylamino)sulfonyl]phenyl}-N-isopropyl-2-furamide

理论计算性质

JChem

• Acid pKa: 9.636211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3320568
• LogD (pH = 7.4): 2.3298585
• Log P: 2.3320847
• 摩尔折射率: 97.4653 cm^3
• 极化性: 39.15793 Å^3
• 极化表面积: 88.41 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.33
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5