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

• ChemBase编号: 217875
• 分子式: C28H33NO6
• 平均质量: 479.56472
• 单一同位素质量: 479.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCc1ccc(cc1)OC)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NCCc1ccc(cc1)OC)c(=O)o2
• InChI: InChI=1S/C28H33NO6/c1-17-20(10-11-24(30)29-15-13-18-6-8-19(32-4)9-7-18)27(31)34-26-21-12-14-28(2,3)35-22(21)16-23(33-5)25(17)26/h6-9,16H,10-15H2,1-5H3,(H,29,30)
• InChIKey: QPQPOBUWUVOJQL-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-(4-methoxyphenyl)ethyl]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-(4-methoxyphenyl)ethyl]propanamide

登记号

• PubChem SID: 164273785
• PubChem CID: 16407864

理论计算性质

• Acid pKa: 15.12635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1856627
• LogD (pH = 7.4): 4.185663
• Log P: 4.185663
• 摩尔折射率: 133.4988 cm^3
• 极化性: 51.66982 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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