1,4-dimethyl 2-{[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

• ChemBase编号: 199537
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(NCc2c3c(oc(=O)c2)cc(cc3)C)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NCc1cc(=O)oc2c1ccc(c2)C)C(=O)OC
• InChI: InChI=1S/C21H19NO6/c1-12-4-6-15-14(10-19(23)28-18(15)8-12)11-22-17-9-13(20(24)26-2)5-7-16(17)21(25)27-3/h4-10,22H,11H2,1-3H3
• InChIKey: QJMUWQDJVQBDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[(7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate
• IUPAC传统名: 1,4-dimethyl 2-{[(7-methyl-2-oxochromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

登记号

• PubChem SID: 164255447
• PubChem CID: 1803833

理论计算性质

• Acid pKa: 15.090579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9369535
• LogD (pH = 7.4): 3.9369593
• Log P: 3.9369595
• 摩尔折射率: 104.6876 cm^3
• 极化性: 38.912018 Å^3
• 极化表面积: 90.93 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