N-(furan-2-ylmethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 212001
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCc1ccco1
• InChI: InChI=1S/C18H17NO5/c1-10-13-5-6-15(20)11(2)17(13)24-18(22)14(10)8-16(21)19-9-12-4-3-7-23-12/h3-7,20H,8-9H2,1-2H3,(H,19,21)
• InChIKey: MQOXISVHYFAKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164267911
• PubChem CID: 6217399

理论计算性质

• Acid pKa: 8.21278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0131052
• LogD (pH = 7.4): 1.9521682
• Log P: 2.0139408
• 摩尔折射率: 87.1986 cm^3
• 极化性: 33.13808 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