2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide

• ChemBase编号: 218526
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCCc1occc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCCCc1ccco1
• InChI: InChI=1S/C19H19NO6/c1-11-14(10-17(23)20-6-2-4-13-5-3-7-25-13)19(24)26-16-9-12(21)8-15(22)18(11)16/h3,5,7-9,21-22H,2,4,6,10H2,1H3,(H,20,23)
• InChIKey: LOGLQRPXNFTWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(furan-2-yl)propyl]acetamide

登记号

• PubChem SID: 164274436
• PubChem CID: 16408486

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7688612
• LogD (pH = 7.4): 1.4661343
• Log P: 1.7742766
• 摩尔折射率: 93.6483 cm^3
• 极化性: 35.687725 Å^3
• 极化表面积: 109.0 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