2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase编号: 191363
• 分子式: C19H20N2O7
• 平均质量: 388.3713
• 单一同位素质量: 388.12705099
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H20N2O7/c1-10-5-13(27-9-16(23)20-7-15(22)21-8-17(24)25)18-11-3-2-4-12(11)19(26)28-14(18)6-10/h5-6H,2-4,7-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: AJQFKLQQVFZXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC传统名: {2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid

登记号

• PubChem SID: 164247273
• PubChem CID: 1769717

理论计算性质

• Acid pKa: 3.3204846
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0810838
• LogD (pH = 7.4): -3.3393745
• Log P: 0.082314424
• 摩尔折射率: 96.1825 cm^3
• 极化性: 37.07393 Å^3
• 极化表面积: 131.03 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