methyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

• ChemBase编号: 204530
• 分子式: C21H21NO7
• 平均质量: 399.39394
• 单一同位素质量: 399.13180202
• SMILES: c1(c(cc(c(c1)OC)OC)NCc1c2c(oc(=O)c1)cc(c(c2)O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NCc1cc(=O)oc2c1cc(O)c(c2)C)OC
• InChI: InChI=1S/C21H21NO7/c1-11-5-17-13(7-16(11)23)12(6-20(24)29-17)10-22-15-9-19(27-3)18(26-2)8-14(15)21(25)28-4/h5-9,22-23H,10H2,1-4H3
• InChIKey: QXDYAUDXMUSYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164260440
• PubChem CID: 1768977

理论计算性质

• Acid pKa: 9.710954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3143585
• LogD (pH = 7.4): 3.3124669
• Log P: 3.3145745
• 摩尔折射率: 107.5696 cm^3
• 极化性: 40.159294 Å^3
• 极化表面积: 103.32 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