4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-2-one

• ChemBase编号: 219424
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C20H22N2O5/c1-12(2)11-26-14-4-5-15-13(3)16(20(25)27-17(15)8-14)9-19(24)22-7-6-21-18(23)10-22/h4-5,8H,1,6-7,9-11H2,2-3H3,(H,21,23)
• InChIKey: DPLRPTNAFSWJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperazin-2-one

登记号

• PubChem SID: 164275334
• PubChem CID: 16409328

理论计算性质

• Acid pKa: 13.503691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7831728
• LogD (pH = 7.4): 0.7831725
• Log P: 0.7831728
• 摩尔折射率: 98.8121 cm^3
• 极化性: 38.111908 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 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