methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase编号: 197710
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)COc1cc2oc(=O)cc(c2cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1ccc2c(c1)oc(=O)cc2C)OC
• InChI: InChI=1S/C22H21NO8/c1-12-7-21(25)31-17-8-13(5-6-14(12)17)30-11-20(24)23-16-10-19(28-3)18(27-2)9-15(16)22(26)29-4/h5-10H,11H2,1-4H3,(H,23,24)
• InChIKey: SNQSUPOPEYJQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC传统名: methyl 4,5-dimethoxy-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}benzoate

登记号

• PubChem SID: 164253620
• PubChem CID: 4366632

理论计算性质

• Acid pKa: 11.568551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1755023
• LogD (pH = 7.4): 3.1754744
• Log P: 3.1755025
• 摩尔折射率: 111.6074 cm^3
• 极化性: 42.236687 Å^3
• 极化表面积: 109.39 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: Derivatives & analogs of Natural Compounds