N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218486
• 分子式: C24H31NO9
• 平均质量: 477.50424
• 单一同位素质量: 477.19988158
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N(CC(C(C(C(O)CO)O)O)O)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CN(C(=O)Cc1c(C)c2cc3c(C)c(oc3c(c2oc1=O)C)C)CC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C24H31NO9/c1-10-13(4)33-22-12(3)23-15(6-14(10)22)11(2)16(24(32)34-23)7-19(29)25(5)8-17(27)20(30)21(31)18(28)9-26/h6,17-18,20-21,26-28,30-31H,7-9H2,1-5H3
• InChIKey: REKDCECWDGZDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-2-{2,3,5,9-tetramethyl-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-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274396
• PubChem CID: 16408448

理论计算性质

• Acid pKa: 12.643424
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.5828732
• LogD (pH = 7.4): -0.5828756
• Log P: -0.58287317
• 摩尔折射率: 122.2852 cm^3
• 极化性: 48.178333 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