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

• ChemBase编号: 220402
• 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)NCc1ncccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCc1ccccn1)c(=O)o2
• InChI: InChI=1S/C24H26N2O5/c1-14-17(11-20(27)26-13-15-7-5-6-10-25-15)23(28)30-22-16-8-9-24(2,3)31-18(16)12-19(29-4)21(14)22/h5-7,10,12H,8-9,11,13H2,1-4H3,(H,26,27)
• InChIKey: HYMYVGJNZJPLJE-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-2-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-2-ylmethyl)acetamide

登记号

• PubChem SID: 164276312
• PubChem CID: 17572214

理论计算性质

• Acid pKa: 13.523422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4559216
• LogD (pH = 7.4): 2.4736722
• Log P: 2.473904
• 摩尔折射率: 115.0005 cm^3
• 极化性: 44.57752 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: Rare Derivatives of Natural Compounds