2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase编号: 213676
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCn1cncc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H23N3O5/c1-13-15(11-18(24)22-5-4-7-23-8-6-21-12-23)20(25)28-17-10-14(26-2)9-16(27-3)19(13)17/h6,8-10,12H,4-5,7,11H2,1-3H3,(H,22,24)
• InChIKey: PDMHKDKVXJJICT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164269586
• PubChem CID: 4868738

理论计算性质

• Acid pKa: 14.562348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13807298
• LogD (pH = 7.4): 0.6022438
• Log P: 0.67090917
• 摩尔折射率: 102.9053 cm^3
• 极化性: 39.444115 Å^3
• 极化表面积: 91.68 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