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

• ChemBase编号: 404446
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: S(=O)(=O)(NCc1nccc(c1)C)c1cc(C(=O)NCc2oncc2)ccc1
• Canonical SMILES: Cc1ccnc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1ccno1
• InChI: InChI=1S/C18H18N4O4S/c1-13-5-7-19-15(9-13)11-22-27(24,25)17-4-2-3-14(10-17)18(23)20-12-16-6-8-21-26-16/h2-10,22H,11-12H2,1H3,(H,20,23)
• InChIKey: MEIQOVFOMMDYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.864232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8989453
• LogD (pH = 7.4): 0.98541147
• Log P: 0.98798263
• 摩尔折射率: 99.9945 cm^3
• 极化性: 38.218857 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: 0.71
• LOG S: -1.32
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6