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

• ChemBase编号: 219796
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1ncc(cc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1ccc(cn1)C)c(=O)o2
• InChI: InChI=1S/C24H26N2O5/c1-13-6-7-19(25-12-13)26-20(27)10-16-14(2)21-18(29-5)11-17-15(22(21)30-23(16)28)8-9-24(3,4)31-17/h6-7,11-12H,8-10H2,1-5H3,(H,25,26,27)
• InChIKey: BGVLUHVBYKIMPH-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-(5-methylpyridin-2-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-(5-methylpyridin-2-yl)acetamide

登记号

• PubChem SID: 164275706
• PubChem CID: 17571683

理论计算性质

• Acid pKa: 10.679869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7896876
• LogD (pH = 7.4): 3.7931318
• Log P: 3.7934062
• 摩尔折射率: 117.8232 cm^3
• 极化性: 44.49648 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