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

• ChemBase编号: 213781
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2c(cc(cc2)OC)OC)OC(CC1)(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C27H31NO7/c1-15-16(2)26(30)34-25-19-9-10-27(3,4)35-21(19)12-22(24(15)25)33-14-23(29)28-13-17-7-8-18(31-5)11-20(17)32-6/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,28,29)
• InChIKey: MIKXAXXTEVQASP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269691
• PubChem CID: 4868922

理论计算性质

• Acid pKa: 13.640119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6484184
• LogD (pH = 7.4): 3.6484182
• Log P: 3.6484184
• 摩尔折射率: 130.4242 cm^3
• 极化性: 50.521835 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