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

• ChemBase编号: 218477
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-15(2)14-31-19-6-7-20-16(3)21(26(30)33-23(20)13-19)8-10-24(28)27-18-5-9-22-17(12-18)4-11-25(29)32-22/h4-7,9,11-13H,1,8,10,14H2,2-3H3,(H,27,28)
• InChIKey: MFPGXARIFRRLBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274387
• PubChem CID: 16408439

理论计算性质

• Acid pKa: 14.358397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.108556
• LogD (pH = 7.4): 4.108556
• Log P: 4.108556
• 摩尔折射率: 124.7309 cm^3
• 极化性: 47.032104 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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