2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 211969
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H26N2O6/c1-13-15(12-18(24)22-7-5-9-23-8-4-6-19(23)25)21(26)29-17-11-14(27-2)10-16(28-3)20(13)17/h10-11H,4-9,12H2,1-3H3,(H,22,24)
• InChIKey: HRYZQJCASQOSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164267879
• PubChem CID: 4839521

理论计算性质

• Acid pKa: 14.614654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23652364
• LogD (pH = 7.4): 0.23652406
• Log P: 0.23652409
• 摩尔折射率: 106.1504 cm^3
• 极化性: 40.901806 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8
• 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