3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 473884
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCc1ccncc1
• InChI: InChI=1S/C18H18N4O4S/c23-18(20-10-6-14-4-8-19-9-5-14)15-2-1-3-17(12-15)27(24,25)21-13-16-7-11-26-22-16/h1-5,7-9,11-12,21H,6,10,13H2,(H,20,23)
• InChIKey: ASKYGGRHUHMWED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72690946
• LogD (pH = 7.4): 0.8401673
• Log P: 0.8432213
• 摩尔折射率: 99.8308 cm^3
• 极化性: 38.29478 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: 0.17
• LOG S: -2.17
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 7