N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

• ChemBase编号: 218808
• 分子式: C23H31NO9
• 平均质量: 465.49354
• 单一同位素质量: 465.19988158
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N(CC(C(C(C(O)CO)O)O)O)C
• Canonical SMILES: OCC(C(C(C(CN(C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C)O)O)O)O
• InChI: InChI=1S/C23H31NO9/c1-12(2)11-32-14-5-6-15-13(3)16(23(31)33-19(15)7-14)8-20(28)24(4)9-17(26)21(29)22(30)18(27)10-25/h5-7,17-18,21-22,25-27,29-30H,1,8-11H2,2-4H3
• InChIKey: UIJBCIXFSSMAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• IUPAC传统名: N-methyl-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

登记号

• PubChem SID: 164274718
• PubChem CID: 16408755

理论计算性质

• Acid pKa: 12.643554
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.1514609
• LogD (pH = 7.4): -1.1514633
• Log P: -1.1514608
• 摩尔折射率: 118.1199 cm^3
• 极化性: 46.342194 Å^3
• 极化表面积: 156.99 Å^2
• 可自由旋转的化学键: 11
• 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