N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-(3-methoxypropyl)ethanediamide

• ChemBase编号: 224884
• 分子式: C16H18N2O6
• 平均质量: 334.32392
• 单一同位素质量: 334.11648631
• SMILES: c12c(NC(=O)C(=O)NCCCOC)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: COCCCNC(=O)C(=O)Nc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C16H18N2O6/c1-9-8-12(20)24-14-10(9)4-5-11(19)13(14)18-16(22)15(21)17-6-3-7-23-2/h4-5,8,19H,3,6-7H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: OEFMTJWZCCTCNX-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'-(3-methoxypropyl)ethanediamide
• IUPAC传统名: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-(3-methoxypropyl)ethanediamide

登记号

• PubChem SID: 164280794
• PubChem CID: 52905420

理论计算性质

• Acid pKa: 7.105074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0456375
• LogD (pH = 7.4): 0.58901817
• Log P: 1.0562111
• 摩尔折射率: 87.0972 cm^3
• 极化性: 32.403893 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 6
• 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