8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase编号: 193802
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H22O7/c1-15-20(32-26(28)17-12-21(29-2)25(31-4)22(13-17)30-3)11-10-18-19(14-23(27)33-24(15)18)16-8-6-5-7-9-16/h5-14H,1-4H3
• InChIKey: AYPHZWUPUBKPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 3,4,5-trimethoxybenzoate

登记号

• PubChem SID: 164249712
• PubChem CID: 1298799

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9184012
• LogD (pH = 7.4): 4.9184012
• Log P: 4.9184012
• 摩尔折射率: 131.335 cm^3
• 极化性: 46.766705 Å^3
• 极化表面积: 80.29 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