N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-[(4-methoxyphenyl)methyl]ethanediamide

• ChemBase编号: 224757
• 分子式: C20H18N2O6
• 平均质量: 382.36672
• 单一同位素质量: 382.11648631
• SMILES: c12c(NC(=O)C(=O)NCc3ccc(cc3)OC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C(=O)Nc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C20H18N2O6/c1-11-9-16(24)28-18-14(11)7-8-15(23)17(18)22-20(26)19(25)21-10-12-3-5-13(27-2)6-4-12/h3-9,23H,10H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: GQVIURMUXUXTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-[(4-methoxyphenyl)methyl]ethanediamide
• IUPAC传统名: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-[(4-methoxyphenyl)methyl]ethanediamide

登记号

• PubChem SID: 164280667
• PubChem CID: 52905287

理论计算性质

• Acid pKa: 7.105033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5994542
• LogD (pH = 7.4): 2.1428034
• Log P: 2.6100287
• 摩尔折射率: 102.2641 cm^3
• 极化性: 38.241516 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 5
• 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