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

• ChemBase编号: 224331
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: c12c(NC(=O)C(=O)NCCc3ccccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(NC(=O)C(=O)NCCc1ccccc1)c(cc2)O
• InChI: InChI=1S/C20H18N2O5/c1-12-11-16(24)27-18-14(12)7-8-15(23)17(18)22-20(26)19(25)21-10-9-13-5-3-2-4-6-13/h2-8,11,23H,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: YEISBLIZTGLLSK-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'-(2-phenylethyl)ethanediamide
• IUPAC传统名: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-(2-phenylethyl)ethanediamide

登记号

• PubChem SID: 164280241
• PubChem CID: 51052298

理论计算性质

• Acid pKa: 7.1050735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0457876
• LogD (pH = 7.4): 2.5891683
• Log P: 3.0563612
• 摩尔折射率: 100.5559 cm^3
• 极化性: 37.537785 Å^3
• 极化表面积: 104.73 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