N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 665372
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(on2)Cc2ccccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H16N4O4S/c18-26(23,24)14-8-6-13(7-9-14)17(22)19-11-15-20-16(25-21-15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)(H2,18,23,24)
• InChIKey: PVCFLISOEDLSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.948525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6876041
• LogD (pH = 7.4): 1.6864976
• Log P: 1.6876183
• 摩尔折射率: 96.093 cm^3
• 极化性: 36.412445 Å^3
• 极化表面积: 128.18 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: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6