4-(cycloheptylsulfamoyl)-N-(oxolan-3-yl)benzamide

• ChemBase编号: 400206
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(NC1CCCCCC1)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCCCC1)NC1COCC1
• InChI: InChI=1S/C18H26N2O4S/c21-18(19-16-11-12-24-13-16)14-7-9-17(10-8-14)25(22,23)20-15-5-3-1-2-4-6-15/h7-10,15-16,20H,1-6,11-13H2,(H,19,21)
• InChIKey: ZLRITUDQXSHPLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cycloheptylsulfamoyl)-N-(oxolan-3-yl)benzamide
• IUPAC传统名: 4-(cycloheptylsulfamoyl)-N-(oxolan-3-yl)benzamide
• 别名: 4-[(cycloheptylamino)sulfonyl]-N-(tetrahydro-3-furanyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8871355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0223186
• LogD (pH = 7.4): 2.0210836
• Log P: 2.0223346
• 摩尔折射率: 96.313 cm^3
• 极化性: 37.961586 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4