N-benzyl{[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]amino}sulfonamide

• ChemBase编号: 468955
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(Nc1cc(c2nc(no2)CC)ccc1)NCc1ccccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-2-16-19-17(24-20-16)14-9-6-10-15(11-14)21-25(22,23)18-12-13-7-4-3-5-8-13/h3-11,18,21H,2,12H2,1H3
• InChIKey: XORJULFVJHWNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl{[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]amino}sulfonamide
• IUPAC传统名: N-benzyl{[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]amino}sulfonamide
• 别名: N-benzyl-N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.069737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0180929
• LogD (pH = 7.4): 3.0172558
• Log P: 3.0181038
• 摩尔折射率: 105.9942 cm^3
• 极化性: 37.58908 Å^3
• 极化表面积: 97.12 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: 3.02
• LOG S: -4.39
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5