N-[1-(cyclohex-1-en-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase编号: 534092
• 分子式: C15H19FN2O3S
• 平均质量: 326.3863632
• 单一同位素质量: 326.1100417
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C2=CCCCC2)C)c(cc1)F)N
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H19FN2O3S/c1-10(11-5-3-2-4-6-11)18-15(19)13-9-12(22(17,20)21)7-8-14(13)16/h5,7-10H,2-4,6H2,1H3,(H,18,19)(H2,17,20,21)
• InChIKey: IECQEWAORZZKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-(1-cyclohex-1-en-1-ylethyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.551186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9994932
• LogD (pH = 7.4): 1.9968215
• Log P: 1.9995275
• 摩尔折射率: 83.3442 cm^3
• 极化性: 31.936905 Å^3
• 极化表面积: 89.26 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 4