N-(5-fluoropyridin-3-yl)-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 321891
• 分子式: C17H18FN3O4S
• 平均质量: 379.4059232
• 单一同位素质量: 379.10020529
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(F)cnc2)ccc1)NCC1COCC1
• Canonical SMILES: Fc1cncc(c1)NC(=O)c1cccc(c1)S(=O)(=O)NCC1CCOC1
• InChI: InChI=1S/C17H18FN3O4S/c18-14-7-15(10-19-9-14)21-17(22)13-2-1-3-16(6-13)26(23,24)20-8-12-4-5-25-11-12/h1-3,6-7,9-10,12,20H,4-5,8,11H2,(H,21,22)
• InChIKey: PLFQZHUFIIZXBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoropyridin-3-yl)-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(5-fluoropyridin-3-yl)-3-[(oxolan-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(5-fluoropyridin-3-yl)-3-{[(tetrahydrofuran-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.853538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8385264
• LogD (pH = 7.4): 0.837287
• Log P: 0.8386419
• 摩尔折射率: 95.2993 cm^3
• 极化性: 36.268387 Å^3
• 极化表面积: 97.39 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.07
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5