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

• ChemBase编号: 219964
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(c(cc1)OC)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1ccc(cc1OC)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C26H29NO7/c1-14-17(12-22(28)27-15-7-8-18(30-4)20(11-15)31-5)25(29)33-24-16-9-10-26(2,3)34-19(16)13-21(32-6)23(14)24/h7-8,11,13H,9-10,12H2,1-6H3,(H,27,28)
• InChIKey: OWHYMWGSWAWZKL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275874
• PubChem CID: 17571830

理论计算性质

• Acid pKa: 10.875206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5878556
• LogD (pH = 7.4): 3.587712
• Log P: 3.5878572
• 摩尔折射率: 127.5518 cm^3
• 极化性: 48.678738 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 6
• 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