N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-hydroxypropyl)sulfamoyl]benzamide

• ChemBase编号: 462486
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(on2)CC)ccc1)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1cccc(c1)C(=O)NCc1noc(n1)CC
• InChI: InChI=1S/C15H20N4O5S/c1-2-14-18-13(19-24-14)10-16-15(21)11-5-3-6-12(9-11)25(22,23)17-7-4-8-20/h3,5-6,9,17,20H,2,4,7-8,10H2,1H3,(H,16,21)
• InChIKey: PDCCTQOSJWXUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883354
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.14715162
• LogD (pH = 7.4): 0.14586632
• Log P: 0.14716811
• 摩尔折射率: 92.0524 cm^3
• 极化性: 34.89829 Å^3
• 极化表面积: 134.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.17
• LOG S: -3.05
• 极化表面积: 134.42 Å^2
• 可自由旋转的化学键: 8