4-cyclobutaneamido-N-[2-(methylsulfamoyl)ethyl]benzamide

• ChemBase编号: 751098
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(CCNC(=O)c1ccc(NC(=O)C2CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C15H21N3O4S/c1-16-23(21,22)10-9-17-14(19)12-5-7-13(8-6-12)18-15(20)11-3-2-4-11/h5-8,11,16H,2-4,9-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: OKUZTWLXARYALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(methylsulfamoyl)ethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(methylsulfamoyl)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-{2-[(methylamino)sulfonyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.684782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1787278
• LogD (pH = 7.4): 0.17870826
• Log P: 0.17872825
• 摩尔折射率: 88.0147 cm^3
• 极化性: 33.750233 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.23
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6