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

• ChemBase编号: 217966
• 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)CCC(=O)N(CC(C(C(C(O)CO)O)O)O)C)C)cc1c(c2C)occ1C
• Canonical SMILES: CN(C(=O)CCc1c(C)c2cc3c(C)coc3c(c2oc1=O)C)CC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C24H31NO9/c1-11-10-33-22-13(3)23-16(7-15(11)22)12(2)14(24(32)34-23)5-6-19(29)25(4)8-17(27)20(30)21(31)18(28)9-26/h7,10,17-18,20-21,26-28,30-31H,5-6,8-9H2,1-4H3
• InChIKey: SYTMAZQVOJFWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164273876
• PubChem CID: 16407953

理论计算性质

• Acid pKa: 12.646883
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.33786708
• LogD (pH = 7.4): -0.33786827
• Log P: -0.3378658
• 摩尔折射率: 121.7365 cm^3
• 极化性: 48.25361 Å^3
• 极化表面积: 160.9 Å^2
• 可自由旋转的化学键: 9
• 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