2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 556167
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1c(n[nH]c1SCC(=O)N(Cc1cc(no1)c1ccccc1)C)N
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H16N6O2S/c1-21(13(22)9-24-15-17-14(16)18-19-15)8-11-7-12(20-23-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H3,16,17,18,19)
• InChIKey: NQXBTGMMILMXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.448835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6023602
• LogD (pH = 7.4): 1.6023533
• Log P: 1.6023916
• 摩尔折射率: 94.3422 cm^3
• 极化性: 35.57451 Å^3
• 极化表面积: 113.93 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.17
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6