methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate

• ChemBase编号: 216658
• 分子式: C23H25NO9
• 平均质量: 459.4459
• 单一同位素质量: 459.15293139
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)OC
• InChI: InChI=1S/C23H25NO9/c1-23(2)10-16(26)21-15(25)6-12(7-19(21)33-23)32-11-20(27)24-14-9-18(30-4)17(29-3)8-13(14)22(28)31-5/h6-9,25H,10-11H2,1-5H3,(H,24,27)
• InChIKey: IQDSHROVVRLPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164272568
• PubChem CID: 16406914

理论计算性质

• Acid pKa: 9.867657
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.44788
• LogD (pH = 7.4): 3.4464345
• Log P: 3.4478986
• 摩尔折射率: 117.879 cm^3
• 极化性: 44.8865 Å^3
• 极化表面积: 129.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds