N-(2-fluorophenyl)-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 734628
• 分子式: C18H19FN2O4S
• 平均质量: 378.4178632
• 单一同位素质量: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c(F)cccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)Nc1ccccc1F
• InChI: InChI=1S/C18H19FN2O4S/c1-18(11-25-12-18)10-20-26(23,24)14-6-4-5-13(9-14)17(22)21-16-8-3-2-7-15(16)19/h2-9,20H,10-12H2,1H3,(H,21,22)
• InChIKey: ZBPIQJVQIUSNOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}benzamide
• 别名: N-(2-fluorophenyl)-3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.840987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.259987
• LogD (pH = 7.4): 2.2586088
• Log P: 2.2600048
• 摩尔折射率: 97.0441 cm^3
• 极化性: 37.118153 Å^3
• 极化表面积: 84.5 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: 1.84
• LOG S: -3.53
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5