2-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-sulfamoylbenzamide

• ChemBase编号: 508212
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(c2ncccc2)COC)C)c(cc1)F)N
• Canonical SMILES: COCC(N(C(=O)c1cc(ccc1F)S(=O)(=O)N)C)c1ccccn1
• InChI: InChI=1S/C16H18FN3O4S/c1-20(15(10-24-2)14-5-3-4-8-19-14)16(21)12-9-11(25(18,22)23)6-7-13(12)17/h3-9,15H,10H2,1-2H3,(H2,18,22,23)
• InChIKey: XNMKMWZPFAWLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.549037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76084405
• LogD (pH = 7.4): 0.77034724
• Log P: 0.7732243
• 摩尔折射率: 90.0264 cm^3
• 极化性: 34.97726 Å^3
• 极化表面积: 102.59 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: 1
• Log P: -0.76
• LOG S: -1.24
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6