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

• ChemBase编号: 214358
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1ncccc1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCc1ccccn1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H26N2O5/c1-4-15-11-21(28)30-23-17-8-9-24(2,3)31-18(17)12-19(22(15)23)29-14-20(27)26-13-16-7-5-6-10-25-16/h5-7,10-12H,4,8-9,13-14H2,1-3H3,(H,26,27)
• InChIKey: PMHHCNSTMYETPP-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-(pyridin-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-(pyridin-2-ylmethyl)acetamide

登记号

• PubChem SID: 164270268
• PubChem CID: 4869872

理论计算性质

• Acid pKa: 12.86718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8585975
• LogD (pH = 7.4): 2.8763459
• Log P: 2.8765786
• 摩尔折射率: 115.0626 cm^3
• 极化性: 44.577213 Å^3
• 极化表面积: 86.75 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: Rare Derivatives of Natural Compounds