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

• ChemBase编号: 216744
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCc1cnccc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H24N2O4/c1-14(2)13-28-19-8-15(3)9-20-22(19)16(4)18(23(27)29-20)10-21(26)25-12-17-6-5-7-24-11-17/h5-9,11H,1,10,12-13H2,2-4H3,(H,25,26)
• InChIKey: PKWNSJBIIYVAGS-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164272654
• PubChem CID: 8016319

理论计算性质

• Acid pKa: 14.503912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.783988
• LogD (pH = 7.4): 2.855513
• Log P: 2.8565269
• 摩尔折射率: 110.5778 cm^3
• 极化性: 42.53097 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