N-(2-hydroxyphenyl)-1-{N'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinecarbonyl}formamide

• ChemBase编号: 192745
• 分子式: C14H19N3O8
• 平均质量: 357.31596
• 单一同位素质量: 357.11721458
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NNC(=O)C(=O)Nc1c(O)cccc1
• Canonical SMILES: OC[C@H]1O[C@H](NNC(=O)C(=O)Nc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H19N3O8/c18-5-8-9(20)10(21)11(22)14(25-8)17-16-13(24)12(23)15-6-3-1-2-4-7(6)19/h1-4,8-11,14,17-22H,5H2,(H,15,23)(H,16,24)/t8-,9-,10+,11-,14+/m1/s1
• InChIKey: RMCUFUHELAXEPG-QEGBUVANSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyphenyl)-1-{N'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinecarbonyl}formamide
• IUPAC传统名: N-(2-hydroxyphenyl)-1-{N'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinecarbonyl}formamide

登记号

• PubChem SID: 164248655
• PubChem CID: 16397909

理论计算性质

• Acid pKa: 8.600247
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -2.427079
• LogD (pH = 7.4): -2.4526324
• Log P: -2.4267194
• 摩尔折射率: 92.9927 cm^3
• 极化性: 32.245678 Å^3
• 极化表面积: 180.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds