2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

• ChemBase编号: 218494
• 分子式: C24H33NO9
• 平均质量: 479.52012
• 单一同位素质量: 479.21553164
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)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(c2C)OCC(=C)C)C)O)O)O)O
• InChI: InChI=1S/C24H33NO9/c1-12(2)11-33-19-7-6-15-13(3)16(24(32)34-23(15)14(19)4)8-20(29)25(5)9-17(27)21(30)22(31)18(28)10-26/h6-7,17-18,21-22,26-28,30-31H,1,8-11H2,2-5H3
• InChIKey: VWPZXYQDJRNVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)acetamide

登记号

• PubChem SID: 164274404
• PubChem CID: 16408455

理论计算性质

• Acid pKa: 12.643543
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.6380395
• LogD (pH = 7.4): -0.6380419
• Log P: -0.6380394
• 摩尔折射率: 123.1611 cm^3
• 极化性: 48.099594 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