1-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

• ChemBase编号: 181520
• 分子式: C15H21N3O8
• 平均质量: 371.34254
• 单一同位素质量: 371.13286465
• SMILES: [C@H]1([C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)NC(=O)N/N=C/c1cc(c(cc1)O)OC
• Canonical SMILES: OC[C@@H]1O[C@H](NC(=O)N/N=C/c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H21N3O8/c1-25-9-4-7(2-3-8(9)20)5-16-18-15(24)17-14-13(23)12(22)11(21)10(6-19)26-14/h2-5,10-14,19-23H,6H2,1H3,(H2,17,18,24)/b16-5+/t10-,11+,12-,13-,14-/m0/s1
• InChIKey: AEGXMLRTBQQNMK-FASULLFSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• IUPAC传统名: 1-[(E)-[(4-hydroxy-3-methoxyphenyl)methylidene]amino]-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

登记号

• PubChem SID: 164237430
• PubChem CID: 16395221

理论计算性质

• Acid pKa: 9.57785
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -1.8761712
• LogD (pH = 7.4): -1.8789552
• Log P: -1.8761079
• 摩尔折射率: 87.2446 cm^3
• 极化性: 33.971222 Å^3
• 极化表面积: 173.1 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