2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide

• ChemBase编号: 218372
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCc1occc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCc1ccco1
• InChI: InChI=1S/C21H23NO6/c1-13-15-8-9-17(25-2)20(26-3)19(15)28-21(24)16(13)12-18(23)22-10-4-6-14-7-5-11-27-14/h5,7-9,11H,4,6,10,12H2,1-3H3,(H,22,23)
• InChIKey: XQXIDQBQYDBSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide

登记号

• PubChem SID: 164274282
• PubChem CID: 16408340

理论计算性质

• Acid pKa: 14.498723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0660646
• LogD (pH = 7.4): 2.0660646
• Log P: 2.0660646
• 摩尔折射率: 102.6129 cm^3
• 极化性: 39.492943 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 8
• 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