3-(cyclopentylsulfamoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 390058
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)NCCc2nccs2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCC1)NCCc1nccs1
• InChI: InChI=1S/C17H21N3O3S2/c21-17(19-9-8-16-18-10-11-24-16)13-4-3-7-15(12-13)25(22,23)20-14-5-1-2-6-14/h3-4,7,10-12,14,20H,1-2,5-6,8-9H2,(H,19,21)
• InChIKey: XREWAOHAWIGMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 3-[(cyclopentylamino)sulfonyl]-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.873979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9250153
• LogD (pH = 7.4): 1.9241216
• Log P: 1.925416
• 摩尔折射率: 97.3483 cm^3
• 极化性: 38.02661 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.27
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 6