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

• ChemBase编号: 218170
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23NO6/c1-13(2)11-28-20-7-14(3)8-21-23(20)15(4)17(24(27)31-21)10-22(26)25-16-5-6-18-19(9-16)30-12-29-18/h5-9H,1,10-12H2,2-4H3,(H,25,26)
• InChIKey: ADINRHNHDXCEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274080
• PubChem CID: 16408148

理论计算性质

• Acid pKa: 10.873529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9905264
• LogD (pH = 7.4): 3.9903824
• Log P: 3.990528
• 摩尔折射率: 115.4474 cm^3
• 极化性: 44.059822 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 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