2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxyphenyl)acetamide

• ChemBase编号: 219491
• 分子式: C19H17NO5
• 平均质量: 339.34198
• 单一同位素质量: 339.11067265
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H17NO5/c1-11-15-7-6-13(21)9-17(15)25-19(23)16(11)10-18(22)20-12-4-3-5-14(8-12)24-2/h3-9,21H,10H2,1-2H3,(H,20,22)
• InChIKey: LRXRKQVWHXAYJL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275401
• PubChem CID: 6237727

理论计算性质

• Acid pKa: 7.7665105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5733669
• LogD (pH = 7.4): 2.4214973
• Log P: 2.575697
• 摩尔折射率: 93.1755 cm^3
• 极化性: 35.151237 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 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