2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

• ChemBase编号: 219090
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C21H28N2O5/c1-5-23-10-6-7-14(23)12-22-18(24)11-16-13(2)15-8-9-17(26-3)20(27-4)19(15)28-21(16)25/h8-9,14H,5-7,10-12H2,1-4H3,(H,22,24)
• InChIKey: IHIPJUNGTCSUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

登记号

• PubChem SID: 164275000
• PubChem CID: 16409008

理论计算性质

• Acid pKa: 14.683048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5891304
• LogD (pH = 7.4): 0.057444956
• Log P: 1.5450395
• 摩尔折射率: 106.0783 cm^3
• 极化性: 41.176113 Å^3
• 极化表面积: 77.1 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: Rare Derivatives of Natural Compounds