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

• ChemBase编号: 219608
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cnccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)Nc1cccnc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H28N2O5/c1-4-5-7-16-12-22(29)31-24-18-9-10-25(2,3)32-19(18)13-20(23(16)24)30-15-21(28)27-17-8-6-11-26-14-17/h6,8,11-14H,4-5,7,9-10,15H2,1-3H3,(H,27,28)
• InChIKey: VOPYZCVWZIBOCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275518
• PubChem CID: 16409504

理论计算性质

• Acid pKa: 11.7638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9493246
• LogD (pH = 7.4): 3.9769542
• Log P: 3.9773393
• 摩尔折射率: 121.7326 cm^3
• 极化性: 46.40687 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 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