N-cyclopentyl-3-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 782345
• 分子式: C18H22N2O3S2
• 平均质量: 378.50888
• 单一同位素质量: 378.10718457
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCCC2)ccc1)NCCc1sccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1cccs1)NC1CCCC1
• InChI: InChI=1S/C18H22N2O3S2/c21-18(20-15-6-1-2-7-15)14-5-3-9-17(13-14)25(22,23)19-11-10-16-8-4-12-24-16/h3-5,8-9,12-13,15,19H,1-2,6-7,10-11H2,(H,20,21)
• InChIKey: MMKMRHWPQBBWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopentyl-3-{[2-(thiophen-2-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopentyl-3-({[2-(2-thienyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.882855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1579704
• LogD (pH = 7.4): 3.1567233
• Log P: 3.1579866
• 摩尔折射率: 99.8688 cm^3
• 极化性: 38.871193 Å^3
• 极化表面积: 75.27 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.85
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6