N-cyclobutyl-3-{[2-(ethylsulfanyl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 470234
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCCSCC
• Canonical SMILES: CCSCCNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C15H22N2O3S2/c1-2-21-10-9-16-22(19,20)14-8-3-5-12(11-14)15(18)17-13-6-4-7-13/h3,5,8,11,13,16H,2,4,6-7,9-10H2,1H3,(H,17,18)
• InChIKey: YCOUAPVVLCCQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[2-(ethylsulfanyl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[2-(ethylsulfanyl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[2-(ethylthio)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8327851
• LogD (pH = 7.4): 1.8315337
• Log P: 1.8328013
• 摩尔折射率: 90.8236 cm^3
• 极化性: 35.522873 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