2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 227069
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCCc1ncccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H24N2O4/c1-3-6-16-13-21(26)28-22-15(2)19(9-8-18(16)22)27-14-20(25)24-12-10-17-7-4-5-11-23-17/h4-5,7-9,11,13H,3,6,10,12,14H2,1-2H3,(H,24,25)
• InChIKey: VEAPXTWOVUXUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164282979
• PubChem CID: 71754207

理论计算性质

• Acid pKa: 14.589331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0036466
• LogD (pH = 7.4): 3.0470588
• Log P: 3.0476437
• 摩尔折射率: 105.9734 cm^3
• 极化性: 40.935726 Å^3
• 极化表面积: 77.52 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