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

• ChemBase编号: 791353
• 分子式: C15H15N5O5S
• 平均质量: 377.3751
• 单一同位素质量: 377.07938961
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCc2nc(on2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)S(=O)(=O)NCc1nocc1
• InChI: InChI=1S/C15H15N5O5S/c1-10-18-14(20-25-10)9-16-15(21)11-3-2-4-13(7-11)26(22,23)17-8-12-5-6-24-19-12/h2-7,17H,8-9H2,1H3,(H,16,21)
• InChIKey: KUYNOJBPQHEUSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46522897
• LogD (pH = 7.4): 0.46388492
• Log P: 0.46524635
• 摩尔折射率: 91.8002 cm^3
• 极化性: 34.397408 Å^3
• 极化表面积: 140.22 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: 8
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.71
• 极化表面积: 140.22 Å^2
• 可自由旋转的化学键: 6