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

• ChemBase编号: 331177
• 分子式: C15H16N6O4S
• 平均质量: 376.39034
• 单一同位素质量: 376.09537402
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C)NCc1nocc1
• InChI: InChI=1S/C15H16N6O4S/c1-10-18-14(20-19-10)9-17-26(23,24)13-4-2-3-11(7-13)15(22)16-8-12-5-6-25-21-12/h2-7,17H,8-9H2,1H3,(H,16,22)(H,18,19,20)
• InChIKey: XWOHILYFCFWCON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.979184
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.30871707
• LogD (pH = 7.4): 0.29825437
• Log P: 0.30917916
• 摩尔折射率: 94.0456 cm^3
• 极化性: 35.15523 Å^3
• 极化表面积: 142.87 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: 7
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.74
• 极化表面积: 142.87 Å^2
• 可自由旋转的化学键: 6