1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

• ChemBase编号: 205610
• 分子式: C21H19NO7
• 平均质量: 397.37806
• 单一同位素质量: 397.11615195
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OC)ccc(C(=O)OC)c1)cc(c(c2)C)O
• Canonical SMILES: COC(=O)c1ccc(cc1NCc1cc(=O)oc2c1cc(O)c(c2)C)C(=O)OC
• InChI: InChI=1S/C21H19NO7/c1-11-6-18-15(9-17(11)23)13(8-19(24)29-18)10-22-16-7-12(20(25)27-2)4-5-14(16)21(26)28-3/h4-9,22-23H,10H2,1-3H3
• InChIKey: PVNAWWPNAUMCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate
• IUPAC传统名: 1,4-dimethyl 2-{[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]amino}benzene-1,4-dicarboxylate

登记号

• PubChem SID: 164261520
• PubChem CID: 1774337

理论计算性质

• Acid pKa: 9.710954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6333618
• LogD (pH = 7.4): 3.6312888
• Log P: 3.633394
• 摩尔折射率: 106.6685 cm^3
• 极化性: 39.55148 Å^3
• 极化表面积: 111.16 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