3-{methyl[2-(1,2,4-oxadiazol-3-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase编号: 764001
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)N(CCc1ncon1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCc1nocn1)C)NC1COCC1
• InChI: InChI=1S/C16H20N4O5S/c1-20(7-5-15-17-11-25-19-15)26(22,23)14-4-2-3-12(9-14)16(21)18-13-6-8-24-10-13/h2-4,9,11,13H,5-8,10H2,1H3,(H,18,21)
• InChIKey: YGLBQYCFOQOIQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1467629
• LogD (pH = 7.4): 0.14676294
• Log P: 0.14676303
• 摩尔折射率: 95.0333 cm^3
• 极化性: 36.156662 Å^3
• 极化表面积: 114.63 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: 7
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 6