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

• ChemBase编号: 218162
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N(CCCc1occc1)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N(CCCc1ccco1)C
• InChI: InChI=1S/C20H21NO6/c1-12-15(20(25)27-17-10-13(22)9-16(23)19(12)17)11-18(24)21(2)7-3-5-14-6-4-8-26-14/h4,6,8-10,22-23H,3,5,7,11H2,1-2H3
• InChIKey: DRCUZOBSQZINJP-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]-N-methylacetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[3-(furan-2-yl)propyl]-N-methylacetamide

登记号

• PubChem SID: 164274072
• PubChem CID: 16408140

理论计算性质

• Acid pKa: 7.3986764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9925371
• LogD (pH = 7.4): 1.689806
• Log P: 1.9979527
• 摩尔折射率: 98.545 cm^3
• 极化性: 37.519363 Å^3
• 极化表面积: 100.21 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