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

• ChemBase编号: 214278
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCCOC)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: COCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-25(2)10-9-17-19(32-25)14-20(30-15-21(27)26-11-12-29-3)23-18(13-22(28)31-24(17)23)16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,26,27)
• InChIKey: ZGAZMJPIGOURII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270188
• PubChem CID: 4869759

理论计算性质

• Acid pKa: 14.658272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9305658
• LogD (pH = 7.4): 2.9305658
• Log P: 2.9305658
• 摩尔折射率: 128.8423 cm^3
• 极化性: 46.162094 Å^3
• 极化表面积: 83.09 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