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

• ChemBase编号: 214570
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C26H29NO7/c1-15-10-23(29)33-25-18-8-9-26(2,3)34-20(18)12-21(24(15)25)32-14-22(28)27-13-16-6-7-17(30-4)11-19(16)31-5/h6-7,10-12H,8-9,13-14H2,1-5H3,(H,27,28)
• InChIKey: WSRXGFAYHBSJLL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270480
• PubChem CID: 4967852

理论计算性质

• Acid pKa: 13.593718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.252868
• LogD (pH = 7.4): 3.2528677
• Log P: 3.252868
• 摩尔折射率: 126.0671 cm^3
• 极化性: 48.68591 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 7
• 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