N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)oxan-3-yl]acetamide

• ChemBase编号: 224648
• 分子式: C16H20N2O7
• 平均质量: 352.3392
• 单一同位素质量: 352.12705099
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)c(=O)oc2c1cc(cc2)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=O)C)n1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C16H20N2O7/c1-7-3-4-10-9(5-7)18(16(23)25-10)15-12(17-8(2)20)14(22)13(21)11(6-19)24-15/h3-5,11-15,19,21-22H,6H2,1-2H3,(H,17,20)/t11-,12-,13-,14-,15-/m1/s1
• InChIKey: YZGVFYNTQKWRCO-KJWHEZOQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164280558
• PubChem CID: 52905174

理论计算性质

• Acid pKa: 12.233106
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.99288356
• LogD (pH = 7.4): -0.99288905
• Log P: -0.99288327
• 摩尔折射率: 83.1847 cm^3
• 极化性: 33.034286 Å^3
• 极化表面积: 128.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds