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

• ChemBase编号: 219301
• 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)NCc1ccncc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccncc1)c(=O)o2
• InChI: InChI=1S/C24H26N2O5/c1-14-17(11-20(27)26-13-15-6-9-25-10-7-15)23(28)30-22-16-5-8-24(2,3)31-18(16)12-19(29-4)21(14)22/h6-7,9-10,12H,5,8,11,13H2,1-4H3,(H,26,27)
• InChIKey: TZLFYALKKGJJEF-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-4-ylmethyl)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-4-ylmethyl)acetamide

登记号

• PubChem SID: 164275211
• PubChem CID: 16409211

理论计算性质

• Acid pKa: 14.427924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.282745
• LogD (pH = 7.4): 2.390811
• Log P: 2.392432
• 摩尔折射率: 115.5227 cm^3
• 极化性: 44.576435 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 5
• 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