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

• ChemBase编号: 194348
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C22H22O7/c1-6-13-11-19(23)29-20-12(2)16(8-7-15(13)20)28-22(24)14-9-17(25-3)21(27-5)18(10-14)26-4/h7-11H,6H2,1-5H3
• InChIKey: MWATTYYEDUCOLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250258
• PubChem CID: 5170998

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.229166
• LogD (pH = 7.4): 4.229166
• Log P: 4.229166
• 摩尔折射率: 106.6653 cm^3
• 极化性: 40.888176 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