2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide

• ChemBase编号: 342016
• 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)N(Cc2cc(OC)ccc2)CC=C)c(cc1)F)N
• Canonical SMILES: C=CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H19FN2O4S/c1-3-9-21(12-13-5-4-6-14(10-13)25-2)18(22)16-11-15(26(20,23)24)7-8-17(16)19/h3-8,10-11H,1,9,12H2,2H3,(H2,20,23,24)
• InChIKey: PXJUYHYRIGSVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• 别名: N-allyl-5-(aminosulfonyl)-2-fluoro-N-(3-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.548918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3179882
• LogD (pH = 7.4): 2.3153026
• Log P: 2.3180227
• 摩尔折射率: 97.5426 cm^3
• 极化性: 37.39115 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7