(Z)-N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide

• ChemBase编号: 116524
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: c1(sc(cc1)CSCCCc1onc(c1)C)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(s1)CSCCCc1onc(c1)C)\N
• InChI: InChI=1S/C13H17N3O2S2/c1-9-7-10(18-16-9)3-2-6-19-8-11-4-5-12(20-11)13(14)15-17/h4-5,7,17H,2-3,6,8H2,1H3,(H2,14,15)
• InChIKey: MAEGOZUKUYPEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide
• IUPAC传统名: N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide
• 别名: N'-hydroxy-5-({[3-(3-methylisoxazol-5-yl)propyl]thio}methyl)thiophene-2-carboximidamide

登记号

• MDL号: MFCD16631741
• PubChem SID: 162101774
• PubChem CID: 45496490

理论计算性质

• Acid pKa: 10.304131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4203393
• LogD (pH = 7.4): 2.4202712
• Log P: 2.4208164
• 摩尔折射率: 83.4865 cm^3
• 极化性: 31.117805 Å^3
• 极化表面积: 84.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.821

产品相关信息

• 纯度: 94%