2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 199109
• 分子式: C19H17NO6
• 平均质量: 355.34138
• 单一同位素质量: 355.10558727
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C19H17NO6/c1-11-19(26-14-5-3-4-12(8-14)23-2)18(22)15-7-6-13(9-16(15)25-11)24-10-17(20)21/h3-9H,10H2,1-2H3,(H2,20,21)
• InChIKey: BLFYZYLFUYVGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164255019
• PubChem CID: 1309752

理论计算性质

• Acid pKa: 14.745643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7842796
• LogD (pH = 7.4): 1.7842796
• Log P: 1.7842796
• 摩尔折射率: 94.1677 cm^3
• 极化性: 35.84359 Å^3
• 极化表面积: 97.08 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