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

• ChemBase编号: 216564
• 分子式: C26H26N2O8
• 平均质量: 494.49324
• 单一同位素质量: 494.1689158
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H26N2O8/c1-26(2)9-8-16-18(36-26)11-19(34-14-21(30)27-12-20(29)28-13-22(31)32)24-17(10-23(33)35-25(16)24)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
• InChIKey: WNZNOQQTAVJZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272474
• PubChem CID: 16406853

理论计算性质

• Acid pKa: 3.3148985
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.81846595
• LogD (pH = 7.4): -2.0726693
• Log P: 1.3502413
• 摩尔折射率: 136.6869 cm^3
• 极化性: 49.117817 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 8
• 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