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

• ChemBase编号: 196258
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H17NO5/c1-12-8-19(22)25-17-10-15(6-7-16(12)17)24-11-18(21)20-13-4-3-5-14(9-13)23-2/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: AKZBWMRQHZFFOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252168
• PubChem CID: 863919

理论计算性质

• Acid pKa: 12.421792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6796968
• LogD (pH = 7.4): 2.679693
• Log P: 2.6796968
• 摩尔折射率: 93.1189 cm^3
• 极化性: 35.22117 Å^3
• 极化表面积: 73.86 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