N-[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 113489
• 分子式: C8H14N4O5
• 平均质量: 246.22056
• 单一同位素质量: 246.09641957
• SMILES: C1(C(OC(C(C1O)O)CO)N=[N+]=[N-])NC(=O)C
• Canonical SMILES: OCC1OC(N=[N+]=[N-])C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C8H14N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H,10,14)
• InChIKey: CCZCDCDASZJFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[2-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-(2-Azido-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)-acetamide

登记号

• MDL号: MFCD04336512
• PubChem SID: 162098400
• PubChem CID: 4475356

理论计算性质

• Acid pKa: 12.1977215
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.5142758
• LogD (pH = 7.4): -2.514282
• Log P: -2.40023
• 摩尔折射率: 53.3172 cm^3
• 极化性: 21.098665 Å^3
• 极化表面积: 128.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -4.486

产品相关信息

• 纯度: 95+%