N-(3,5-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: 220328
• 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(cc(c1)OC)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cc(OC)cc(c1)OC)c(=O)o2
• InChI: InChI=1S/C26H29NO7/c1-14-19(12-22(28)27-15-9-16(30-4)11-17(10-15)31-5)25(29)33-24-18-7-8-26(2,3)34-20(18)13-21(32-6)23(14)24/h9-11,13H,7-8,12H2,1-6H3,(H,27,28)
• InChIKey: DZIQLYXCWKYFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-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-(3,5-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: 164276238
• PubChem CID: 17572151

理论计算性质

• Acid pKa: 10.865661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5878553
• LogD (pH = 7.4): 3.5877087
• Log P: 3.5878572
• 摩尔折射率: 127.5518 cm^3
• 极化性: 48.677986 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