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

• ChemBase编号: 212713
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H28N2O5/c1-14-16-7-9-18(28-3)15(2)21(16)29-22(27)17(14)8-10-19(25)23-11-5-13-24-12-4-6-20(24)26/h7,9H,4-6,8,10-13H2,1-3H3,(H,23,25)
• InChIKey: FTGNVDMUDDTDAP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268623
• PubChem CID: 4965683

理论计算性质

• Acid pKa: 15.357319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3521839
• LogD (pH = 7.4): 1.3521854
• Log P: 1.3521854
• 摩尔折射率: 109.3294 cm^3
• 极化性: 41.955395 Å^3
• 极化表面积: 84.94 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