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

• ChemBase编号: 212995
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCc1ccco1
• InChI: InChI=1S/C17H15NO5/c1-10-13-5-4-11(19)7-15(13)23-17(21)14(10)8-16(20)18-9-12-3-2-6-22-12/h2-7,19H,8-9H2,1H3,(H,18,20)
• InChIKey: RYLDRNONQFPRRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268905
• PubChem CID: 6236020

理论计算性质

• Acid pKa: 7.7668037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4981911
• LogD (pH = 7.4): 1.3464433
• Log P: 1.5005195
• 摩尔折射率: 82.1574 cm^3
• 极化性: 31.37779 Å^3
• 极化表面积: 88.77 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