2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 218710
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H28N2O5/c1-15(2)14-29-17-7-8-18-16(3)19(23(28)30-20(18)12-17)13-21(26)24-9-5-11-25-10-4-6-22(25)27/h7-8,12H,1,4-6,9-11,13-14H2,2-3H3,(H,24,26)
• InChIKey: GVSHMRYNCQJNPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274620
• PubChem CID: 16408662

理论计算性质

• Acid pKa: 14.706673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.368806
• LogD (pH = 7.4): 1.3688065
• Log P: 1.3688065
• 摩尔折射率: 113.1319 cm^3
• 极化性: 43.61961 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 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