2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 195451
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-4-12(17-10(2)11(3)18(25)27-13(17)5-9)26-8-15(22)19-6-14(21)20-7-16(23)24/h4-5H,6-8H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: OORNXEUTFWNWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164251361
• PubChem CID: 1749010

理论计算性质

• Acid pKa: 3.3211641
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0612805
• LogD (pH = 7.4): -3.3200674
• Log P: 0.10147166
• 摩尔折射率: 93.3837 cm^3
• 极化性: 35.95798 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