5-(2-chlorophenyl)-N-[2-(dimethylsulfamoyl)ethyl]furan-2-carboxamide

• ChemBase编号: 360618
• 分子式: C15H17ClN2O4S
• 平均质量: 356.82448
• 单一同位素质量: 356.05975571
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H17ClN2O4S/c1-18(2)23(20,21)10-9-17-15(19)14-8-7-13(22-14)11-5-3-4-6-12(11)16/h3-8H,9-10H2,1-2H3,(H,17,19)
• InChIKey: SEWNLBVQJCJDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[2-(dimethylsulfamoyl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[2-(dimethylsulfamoyl)ethyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.460062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1718469
• LogD (pH = 7.4): 1.1718469
• Log P: 1.1718469
• 摩尔折射率: 88.2576 cm^3
• 极化性: 35.589844 Å^3
• 极化表面积: 79.62 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: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5