N-(1,2-oxazol-3-ylmethyl)-3-[(pyridin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 763938
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: S(=O)(=O)(NCc1ncccc1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccn1)NCc1nocc1
• InChI: InChI=1S/C17H16N4O4S/c22-17(19-11-15-7-9-25-21-15)13-4-3-6-16(10-13)26(23,24)20-12-14-5-1-2-8-18-14/h1-10,20H,11-12H2,(H,19,22)
• InChIKey: NUBVFHVZILDVPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6190339
• LogD (pH = 7.4): 0.63449514
• Log P: 0.636032
• 摩尔折射率: 94.5536 cm^3
• 极化性: 36.463768 Å^3
• 极化表面积: 114.19 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: 0.25
• LOG S: -2.14
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6