2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 213672
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H24N2O5/c1-12-14-6-7-16(23)13(2)19(14)27-20(26)15(12)11-17(24)21-8-4-10-22-9-3-5-18(22)25/h6-7,23H,3-5,8-11H2,1-2H3,(H,21,24)
• InChIKey: BPTPNKQCRIDLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164269582
• PubChem CID: 6221806

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7608866
• LogD (pH = 7.4): 0.6999507
• Log P: 0.7617227
• 摩尔折射率: 100.2461 cm^3
• 极化性: 38.216286 Å^3
• 极化表面积: 95.94 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