N-(2-oxo-2H-chromen-6-yl)-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 219646
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2cc3c(oc(=O)cc3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)COc1cc2OC(C)(C)CCc2c2c1c(C)c(C)c(=O)o2
• InChI: InChI=1S/C27H25NO7/c1-14-15(2)26(31)34-25-18-9-10-27(3,4)35-20(18)12-21(24(14)25)32-13-22(29)28-17-6-7-19-16(11-17)5-8-23(30)33-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,28,29)
• InChIKey: HTIOLEJCTNZPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2H-chromen-6-yl)-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(2-oxochromen-6-yl)-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275556
• PubChem CID: 16409538

理论计算性质

• Acid pKa: 12.624164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.06697
• LogD (pH = 7.4): 4.0669675
• Log P: 4.06697
• 摩尔折射率: 129.9342 cm^3
• 极化性: 49.012787 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 4
• 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