N-cyclobutyl-4-{[1-(methylcarbamoyl)butyl]sulfamoyl}benzamide

• ChemBase编号: 727525
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(NC(C(=O)NC)CCC)c1ccc(C(=O)NC2CCC2)cc1
• Canonical SMILES: CCCC(C(=O)NC)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H25N3O4S/c1-3-5-15(17(22)18-2)20-25(23,24)14-10-8-12(9-11-14)16(21)19-13-6-4-7-13/h8-11,13,15,20H,3-7H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: WVRAMNLJIYZUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[1-(methylcarbamoyl)butyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-{[1-(methylcarbamoyl)butyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-4-[({1-[(methylamino)carbonyl]butyl}amino)sulfonyl]benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.859286
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2179574
• LogD (pH = 7.4): 1.2166405
• Log P: 1.2179743
• 摩尔折射率: 95.3223 cm^3
• 极化性: 37.386333 Å^3
• 极化表面积: 104.37 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: 3
• Log P: 1.28
• LOG S: -2.97
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 7