3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 220204
• 分子式: C28H27NO7
• 平均质量: 489.51648
• 单一同位素质量: 489.17875221
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cc3c(oc(=O)cc3)cc1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1ccc3c(c1)ccc(=O)o3)c(=O)o2
• InChI: InChI=1S/C28H27NO7/c1-15-18(7-9-23(30)29-17-6-8-20-16(13-17)5-10-24(31)34-20)27(32)35-26-19-11-12-28(2,3)36-21(19)14-22(33-4)25(15)26/h5-6,8,10,13-14H,7,9,11-12H2,1-4H3,(H,29,30)
• InChIKey: AVQYSZTVQCLLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: 3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164276114
• PubChem CID: 17572033

理论计算性质

• Acid pKa: 14.358397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.157882
• LogD (pH = 7.4): 4.157882
• Log P: 4.157882
• 摩尔折射率: 134.717 cm^3
• 极化性: 50.84954 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 5
• 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