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

• ChemBase编号: 222568
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C24H24N2O6/c1-13-10-20(28)31-22-16-8-9-24(2,3)32-17(16)11-18(21(13)22)30-12-19(27)26-15-6-4-14(5-7-15)23(25)29/h4-7,10-11H,8-9,12H2,1-3H3,(H2,25,29)(H,26,27)
• InChIKey: XKDUNMFLTOAPJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278478
• PubChem CID: 39378243

理论计算性质

• Acid pKa: 12.331191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.711946
• LogD (pH = 7.4): 2.7119412
• Log P: 2.711946
• 摩尔折射率: 119.1649 cm^3
• 极化性: 44.643394 Å^3
• 极化表面积: 116.95 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