N-cyclopropyl-2-fluoro-N-[(2-methoxyphenyl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 624005
• 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(Cc2c(OC)cccc2)C2CC2)c(cc1)F)N
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C18H19FN2O4S/c1-25-17-5-3-2-4-12(17)11-21(13-6-7-13)18(22)15-10-14(26(20,23)24)8-9-16(15)19/h2-5,8-10,13H,6-7,11H2,1H3,(H2,20,23,24)
• InChIKey: PANUJAGKMCFCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-N-[(2-methoxyphenyl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-N-[(2-methoxyphenyl)methyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-cyclopropyl-2-fluoro-N-(2-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.548965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0523028
• LogD (pH = 7.4): 2.0496175
• Log P: 2.0523374
• 摩尔折射率: 95.5911 cm^3
• 极化性: 36.92696 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6