4-(cyclopentylsulfamoyl)-N-(furan-3-ylmethyl)benzamide

• ChemBase编号: 830749
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(C(=O)NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCCC1)NCc1cocc1
• InChI: InChI=1S/C17H20N2O4S/c20-17(18-11-13-9-10-23-12-13)14-5-7-16(8-6-14)24(21,22)19-15-3-1-2-4-15/h5-10,12,15,19H,1-4,11H2,(H,18,20)
• InChIKey: KOVMLITVJFHFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopentylsulfamoyl)-N-(furan-3-ylmethyl)benzamide
• IUPAC传统名: 4-(cyclopentylsulfamoyl)-N-(furan-3-ylmethyl)benzamide
• 别名: 4-[(cyclopentylamino)sulfonyl]-N-(3-furylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.887401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0966737
• LogD (pH = 7.4): 2.0954392
• Log P: 2.0966895
• 摩尔折射率: 90.6269 cm^3
• 极化性: 35.255962 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.14
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5