2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 216646
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCc1ncccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C23H24N2O4/c1-14(2)13-28-20-9-8-18-15(3)19(23(27)29-22(18)16(20)4)11-21(26)25-12-17-7-5-6-10-24-17/h5-10H,1,11-13H2,2-4H3,(H,25,26)
• InChIKey: BCHQUHZELCNBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-2-ylmethyl)acetamide

登记号

• PubChem SID: 164272556
• PubChem CID: 8016246

理论计算性质

• Acid pKa: 13.590463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9200165
• LogD (pH = 7.4): 2.9377673
• Log P: 2.9379988
• 摩尔折射率: 110.0556 cm^3
• 极化性: 42.53174 Å^3
• 极化表面积: 77.52 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