3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 519460
• 分子式: C15H17FN4O4S
• 平均质量: 368.3832832
• 单一同位素质量: 368.09545426
• SMILES: S(=O)(=O)(NCc1nc(on1)C1CC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H17FN4O4S/c16-6-7-17-14(21)11-2-1-3-12(8-11)25(22,23)18-9-13-19-15(24-20-13)10-4-5-10/h1-3,8,10,18H,4-7,9H2,(H,17,21)
• InChIKey: LGNPYXXQDXVJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.859199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0170499
• LogD (pH = 7.4): 1.0156913
• Log P: 1.0170674
• 摩尔折射率: 88.2672 cm^3
• 极化性: 33.324757 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.21
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7