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

• ChemBase编号: 213915
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H25NO6/c1-14-10-22(29)31-24-18-8-9-25(3,4)32-19(18)12-20(23(14)24)30-13-21(28)26-17-7-5-6-16(11-17)15(2)27/h5-7,10-12H,8-9,13H2,1-4H3,(H,26,28)
• InChIKey: AIRRERQJMOIQNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269825
• PubChem CID: 4869138

理论计算性质

• Acid pKa: 12.461544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4189532
• LogD (pH = 7.4): 3.4189496
• Log P: 3.4189532
• 摩尔折射率: 120.4893 cm^3
• 极化性: 45.523235 Å^3
• 极化表面积: 90.93 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