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

• ChemBase编号: 217444
• 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)O)CC(=O)NCCCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCc1ccco1
• InChI: InChI=1S/C19H19NO5/c1-12-15-7-6-13(21)10-17(15)25-19(23)16(12)11-18(22)20-8-2-4-14-5-3-9-24-14/h3,5-7,9-10,21H,2,4,8,11H2,1H3,(H,20,22)
• InChIKey: RMYIRMDCNCKTHZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273354
• PubChem CID: 8016762

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0755136
• LogD (pH = 7.4): 1.9237665
• Log P: 2.077842
• 摩尔折射率: 91.6674 cm^3
• 极化性: 35.046444 Å^3
• 极化表面积: 88.77 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