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

• ChemBase编号: 223636
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C19H17NO5/c1-11-15-8-7-14(24-10-17(20)21)9-16(15)25-19(22)18(11)12-3-5-13(23-2)6-4-12/h3-9H,10H2,1-2H3,(H2,20,21)
• InChIKey: VUKCMHUMLLHPRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279546
• PubChem CID: 7198279

理论计算性质

• Acid pKa: 14.957967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1065402
• LogD (pH = 7.4): 2.1065402
• Log P: 2.1065402
• 摩尔折射率: 91.1159 cm^3
• 极化性: 35.293736 Å^3
• 极化表面积: 87.85 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