N-cyclobutyl-4-{[3-(methylsulfanyl)propyl]sulfamoyl}benzamide

• ChemBase编号: 377247
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCC2)cc1)NCCCSC
• Canonical SMILES: CSCCCNS(=O)(=O)c1ccc(cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C15H22N2O3S2/c1-21-11-3-10-16-22(19,20)14-8-6-12(7-9-14)15(18)17-13-4-2-5-13/h6-9,13,16H,2-5,10-11H2,1H3,(H,17,18)
• InChIKey: KAIPNJACTUOUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-4-{[3-(methylsulfanyl)propyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-4-{[3-(methylsulfanyl)propyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-4-({[3-(methylthio)propyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.898006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7956231
• LogD (pH = 7.4): 1.7944183
• Log P: 1.7956386
• 摩尔折射率: 90.7372 cm^3
• 极化性: 35.522 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7