2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(pyridin-3-yl)acetamide

• ChemBase编号: 220088
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cnccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cccnc1)c(=O)o2
• InChI: InChI=1S/C23H24N2O5/c1-13-16(10-19(26)25-14-6-5-9-24-12-14)22(27)29-21-15-7-8-23(2,3)30-17(15)11-18(28-4)20(13)21/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,25,26)
• InChIKey: WAYCDTYVCMWTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(pyridin-3-yl)acetamide

登记号

• PubChem SID: 164275998
• PubChem CID: 17571940

理论计算性质

• Acid pKa: 10.839914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6569977
• LogD (pH = 7.4): 2.684996
• Log P: 2.6855273
• 摩尔折射率: 112.4685 cm^3
• 极化性: 42.732254 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 4
• 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