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

• ChemBase编号: 211768
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H22N2O5/c1-12-14-6-5-13(22)10-16(14)26-19(25)15(12)11-17(23)20-7-3-9-21-8-2-4-18(21)24/h5-6,10,22H,2-4,7-9,11H2,1H3,(H,20,23)
• InChIKey: NOYIQQKQLVXMKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267678
• PubChem CID: 6217300

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24597251
• LogD (pH = 7.4): 0.094225876
• Log P: 0.2483013
• 摩尔折射率: 95.2049 cm^3
• 极化性: 36.455738 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: Rare Derivatives of Natural Compounds