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

• ChemBase编号: 213734
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC1OCCC1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC1CCCO1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H29NO6/c1-4-14-10-20(26)29-22-16-7-8-23(2,3)30-17(16)11-18(21(14)22)28-13-19(25)24-12-15-6-5-9-27-15/h10-11,15H,4-9,12-13H2,1-3H3,(H,24,25)
• InChIKey: CKCXYLNQPCMJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269644
• PubChem CID: 4868844

理论计算性质

• Acid pKa: 14.728031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.706895
• LogD (pH = 7.4): 2.7068949
• Log P: 2.706895
• 摩尔折射率: 111.3838 cm^3
• 极化性: 43.236782 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 6
• 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