2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 198202
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C15H15NO4/c1-3-6-16-14(17)9-19-11-4-5-12-10(2)7-15(18)20-13(12)8-11/h3-5,7-8H,1,6,9H2,2H3,(H,16,17)
• InChIKey: WTLCQQRIIJKWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-7-yl)oxy]-N-(prop-2-en-1-yl)acetamide

登记号

• PubChem SID: 164254112
• PubChem CID: 1752689

理论计算性质

• Acid pKa: 14.558748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5510496
• LogD (pH = 7.4): 1.5510495
• Log P: 1.5510496
• 摩尔折射率: 74.26 cm^3
• 极化性: 28.402681 Å^3
• 极化表面积: 64.63 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