N-(1-carbamoylcyclopentyl)-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 689130
• 分子式: C13H16FN3O4S
• 平均质量: 329.3472432
• 单一同位素质量: 329.08455523
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2(C(=O)N)CCCC2)c(cc1)F)N
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C13H16FN3O4S/c14-10-4-3-8(22(16,20)21)7-9(10)11(18)17-13(12(15)19)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,15,19)(H,17,18)(H2,16,20,21)
• InChIKey: XJCOTQWWVUPXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-fluoro-5-sulfamoylbenzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-5-(aminosulfonyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.550645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.050150335
• LogD (pH = 7.4): 0.04747543
• Log P: 0.050184593
• 摩尔折射率: 76.7672 cm^3
• 极化性: 29.8553 Å^3
• 极化表面积: 132.35 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: 3
• Log P: -0.81
• LOG S: -2.22
• 极化表面积: 132.35 Å^2
• 可自由旋转的化学键: 4