3-(cyclobutylsulfamoyl)-N-[2-(ethylsulfanyl)ethyl]benzamide

• ChemBase编号: 415197
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(NC1CCC1)c1cc(C(=O)NCCSCC)ccc1
• Canonical SMILES: CCSCCNC(=O)c1cccc(c1)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C15H22N2O3S2/c1-2-21-10-9-16-15(18)12-5-3-8-14(11-12)22(19,20)17-13-6-4-7-13/h3,5,8,11,13,17H,2,4,6-7,9-10H2,1H3,(H,16,18)
• InChIKey: NRPHBIIYIHQFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylsulfamoyl)-N-[2-(ethylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-(cyclobutylsulfamoyl)-N-[2-(ethylsulfanyl)ethyl]benzamide
• 别名: 3-[(cyclobutylamino)sulfonyl]-N-[2-(ethylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.87395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8327849
• LogD (pH = 7.4): 1.8315117
• Log P: 1.8328013
• 摩尔折射率: 90.8236 cm^3
• 极化性: 35.522865 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: 2.34
• LOG S: -3.7
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7