2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

• ChemBase编号: 219078
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCC1N(CCC1)CC)C
• Canonical SMILES: CCN1CCCC1CNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C24H32N2O4/c1-6-26-9-7-8-18(26)13-25-22(27)12-19-17(5)23-20(29-14-15(2)3)10-16(4)11-21(23)30-24(19)28/h10-11,18H,2,6-9,12-14H2,1,3-5H3,(H,25,27)
• InChIKey: JDICKYOKQGYCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide

登记号

• PubChem SID: 164274988
• PubChem CID: 16408998

理论计算性质

• Acid pKa: 14.698111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.056573074
• LogD (pH = 7.4): 1.7031486
• Log P: 3.1907432
• 摩尔折射率: 118.101 cm^3
• 极化性: 45.68539 Å^3
• 极化表面积: 67.87 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