N-(3,4,5-trimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 218185
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)OC(CC2)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H29NO7/c1-14-17-9-15-7-8-26(2,3)34-19(15)13-20(17)33-25(29)18(14)12-23(28)27-16-10-21(30-4)24(32-6)22(11-16)31-5/h9-11,13H,7-8,12H2,1-6H3,(H,27,28)
• InChIKey: BSFHBBHTNDAUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4,5-trimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(3,4,5-trimethoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164274095
• PubChem CID: 16408163

理论计算性质

• Acid pKa: 10.951053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5878558
• LogD (pH = 7.4): 3.5877354
• Log P: 3.5878572
• 摩尔折射率: 127.5518 cm^3
• 极化性: 48.677696 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