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

• ChemBase编号: 216620
• 分子式: C22H26N2O8
• 平均质量: 446.45044
• 单一同位素质量: 446.1689158
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(=O)NCC(=O)O)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C22H26N2O8/c1-11-12(2)21(29)31-20-13-5-6-22(3,4)32-14(13)7-15(19(11)20)30-10-17(26)23-8-16(25)24-9-18(27)28/h7H,5-6,8-10H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: BOLPOSIDHHGXRN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272530
• PubChem CID: 16406888

理论计算性质

• Acid pKa: 3.3192961
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5525401
• LogD (pH = 7.4): -2.8099616
• Log P: 0.6119879
• 摩尔折射率: 111.7733 cm^3
• 极化性: 43.276066 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 7
• 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