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

• ChemBase编号: 213271
• 分子式: C21H24N2O8
• 平均质量: 432.42386
• 单一同位素质量: 432.15326574
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H24N2O8/c1-11-6-18(28)30-20-12-4-5-21(2,3)31-13(12)7-14(19(11)20)29-10-16(25)22-8-15(24)23-9-17(26)27/h6-7H,4-5,8-10H2,1-3H3,(H,22,25)(H,23,24)(H,26,27)
• InChIKey: SFONPGIQAFPRKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269181
• PubChem CID: 4966938

理论计算性质

• Acid pKa: 3.32013
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9472977
• LogD (pH = 7.4): -3.2053301
• Log P: 0.21643738
• 摩尔折射率: 107.4162 cm^3
• 极化性: 41.451904 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