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

• ChemBase编号: 210976
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H24N2O5/c1-13-15-6-5-14(23)12-17(15)27-20(26)16(13)7-8-18(24)21-9-3-11-22-10-2-4-19(22)25/h5-6,12,23H,2-4,7-11H2,1H3,(H,21,24)
• InChIKey: PMNGLYVZJHHWRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266886
• PubChem CID: 6216957

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69058865
• LogD (pH = 7.4): 0.5415016
• Log P: 0.69286996
• 摩尔折射率: 99.8059 cm^3
• 极化性: 38.28903 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 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