N-(furan-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase编号: 211154
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCc1occc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C19H19NO5/c1-12-15-6-5-13(23-2)10-17(15)25-19(22)16(12)7-8-18(21)20-11-14-4-3-9-24-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: FMEQBSXDOPIBFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267064
• PubChem CID: 4837707

理论计算性质

• Acid pKa: 13.279218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.090982
• LogD (pH = 7.4): 2.0909817
• Log P: 2.0909822
• 摩尔折射率: 91.2407 cm^3
• 极化性: 35.114708 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 6
• 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