N-(1,2-oxazol-5-ylmethyl)-3-{[2-(1,3-thiazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 498348
• 分子式: C16H16N4O4S2
• 平均质量: 392.45264
• 单一同位素质量: 392.06129701
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2oncc2)ccc1)NCCc1nccs1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1nccs1)NCc1ccno1
• InChI: InChI=1S/C16H16N4O4S2/c21-16(18-11-13-4-6-19-24-13)12-2-1-3-14(10-12)26(22,23)20-7-5-15-17-8-9-25-15/h1-4,6,8-10,20H,5,7,11H2,(H,18,21)
• InChIKey: AKBMQLCIAOTCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.882398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57933366
• LogD (pH = 7.4): 0.57846415
• Log P: 0.5797337
• 摩尔折射率: 96.8672 cm^3
• 极化性: 37.05835 Å^3
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -3.05
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7