N-[3-(furan-2-yl)propyl]-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 218283
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCCCc1occc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCc1ccco1
• InChI: InChI=1S/C20H21NO5/c1-13-16-8-7-15(24-2)11-18(16)26-20(23)17(13)12-19(22)21-9-3-5-14-6-4-10-25-14/h4,6-8,10-11H,3,5,9,12H2,1-2H3,(H,21,22)
• InChIKey: FOTATTGKDJPDNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274193
• PubChem CID: 16408256

理论计算性质

• Acid pKa: 14.540722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2237358
• LogD (pH = 7.4): 2.223736
• Log P: 2.223736
• 摩尔折射率: 96.1497 cm^3
• 极化性: 36.951756 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 7
• 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