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

• ChemBase编号: 853318
• 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)NC(c2nccs2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCC1)NC(c1nccs1)C
• InChI: InChI=1S/C17H21N3O3S2/c1-12(17-18-9-10-24-17)19-16(21)13-5-4-8-15(11-13)25(22,23)20-14-6-2-3-7-14/h4-5,8-12,14,20H,2-3,6-7H2,1H3,(H,19,21)
• InChIKey: XLKYEOUPNJBKKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.873151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2569823
• LogD (pH = 7.4): 2.2558734
• Log P: 2.2571676
• 摩尔折射率: 97.1428 cm^3
• 极化性: 38.02673 Å^3
• 极化表面积: 88.16 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: 2.88
• LOG S: -4.43
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5