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

• ChemBase编号: 181133
• 分子式: C16H23N3O8
• 平均质量: 385.36912
• 单一同位素质量: 385.14851471
• 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)OC)OC
• Canonical SMILES: OC[C@H]1O[C@@H](NC(=O)N/N=C/c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C16H23N3O8/c1-25-9-4-3-8(5-10(9)26-2)6-17-19-16(24)18-15-14(23)13(22)12(21)11(7-20)27-15/h3-6,11-15,20-23H,7H2,1-2H3,(H2,18,19,24)/b17-6+/t11-,12-,13+,14-,15-/m1/s1
• InChIKey: ASEGHWWOABSBLD-OEVYJDLMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237043
• PubChem CID: 16395136

理论计算性质

• Acid pKa: 11.130611
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -1.7302456
• LogD (pH = 7.4): -1.7302862
• Log P: -1.7302139
• 摩尔折射率: 91.7269 cm^3
• 极化性: 35.852886 Å^3
• 极化表面积: 162.1 Å^2
• 可自由旋转的化学键: 6
• 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