N-butyl-N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide

• ChemBase编号: 567807
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2occc2)CCCC)c(cc1)C)N
• Canonical SMILES: CCCCN(C(=O)c1cc(ccc1C)S(=O)(=O)N)Cc1ccco1
• InChI: InChI=1S/C17H22N2O4S/c1-3-4-9-19(12-14-6-5-10-23-14)17(20)16-11-15(24(18,21)22)8-7-13(16)2/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,18,21,22)
• InChIKey: OEPDACMZTLNAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-butyl-N-(2-furylmethyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.188295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4993012
• LogD (pH = 7.4): 2.4986832
• Log P: 2.499309
• 摩尔折射率: 93.006 cm^3
• 极化性: 35.899765 Å^3
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 7