N-[2-(ethylsulfanyl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 624350
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCCSCC)cc1
• Canonical SMILES: CCSCCNC(=O)c1ccc(cc1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C15H22N2O4S2/c1-2-22-10-8-16-15(18)12-3-5-14(6-4-12)23(19,20)17-13-7-9-21-11-13/h3-6,13,17H,2,7-11H2,1H3,(H,16,18)
• InChIKey: FHYJXPIANLHZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[2-(ethylthio)ethyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.881188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8238784
• LogD (pH = 7.4): 0.82262623
• Log P: 0.8238945
• 摩尔折射率: 92.6215 cm^3
• 极化性: 36.24634 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 1.23
• LOG S: -2.86
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7