N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218784
• 分子式: C23H29NO9
• 平均质量: 463.47766
• 单一同位素质量: 463.18423151
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: CN(C(=O)Cc1c(C)c2cc3c(C)c(oc3cc2oc1=O)C)CC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C23H29NO9/c1-10-12(3)32-18-7-19-14(5-13(10)18)11(2)15(23(31)33-19)6-20(28)24(4)8-16(26)21(29)22(30)17(27)9-25/h5,7,16-17,21-22,25-27,29-30H,6,8-9H2,1-4H3
• InChIKey: UVHQBIYYQYRBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274694
• PubChem CID: 16408731

理论计算性质

• Acid pKa: 12.643436
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.0962946
• LogD (pH = 7.4): -1.096297
• Log P: -1.0962945
• 摩尔折射率: 117.244 cm^3
• 极化性: 46.420418 Å^3
• 极化表面积: 160.9 Å^2
• 可自由旋转的化学键: 8
• 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