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

• ChemBase编号: 214748
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NC(C)C)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: CC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)C
• InChI: InChI=1S/C25H27NO5/c1-15(2)26-21(27)14-29-20-13-19-17(10-11-25(3,4)31-19)24-23(20)18(12-22(28)30-24)16-8-6-5-7-9-16/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,26,27)
• InChIKey: ULIOLNXUGJCVDE-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-({8,8-dimethyl-2-oxo-4-phenyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-isopropylacetamide

登记号

• PubChem SID: 164270658
• PubChem CID: 4968151

理论计算性质

• Acid pKa: 14.706078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7509243
• LogD (pH = 7.4): 3.7509243
• Log P: 3.7509243
• 摩尔折射率: 126.9662 cm^3
• 极化性: 45.456554 Å^3
• 极化表面积: 73.86 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: Derivatives & analogs of Natural Compounds