2-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-sulfamoylbenzamide

• ChemBase编号: 434595
• 分子式: C16H17FN2O5S
• 平均质量: 368.3799832
• 单一同位素质量: 368.08422087
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(c2cc(OC)ccc2)O)c(cc1)F)N
• Canonical SMILES: COc1cccc(c1)C(CNC(=O)c1cc(ccc1F)S(=O)(=O)N)O
• InChI: InChI=1S/C16H17FN2O5S/c1-24-11-4-2-3-10(7-11)15(20)9-19-16(21)13-8-12(25(18,22)23)5-6-14(13)17/h2-8,15,20H,9H2,1H3,(H,19,21)(H2,18,22,23)
• InChIKey: UNXXPILNMLQSIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.551405
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7327276
• LogD (pH = 7.4): 0.73005724
• Log P: 0.7327618
• 摩尔折射率: 89.4457 cm^3
• 极化性: 34.657127 Å^3
• 极化表面积: 118.72 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: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 6