2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 196913
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCC(=O)NCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C18H20N2O7/c1-9-10(2)18(25)27-17-11(3)13(5-4-12(9)17)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: BAVSAIBJKXPDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164252823
• PubChem CID: 1749907

理论计算性质

• Acid pKa: 3.347351
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0363576
• LogD (pH = 7.4): -3.3141713
• Log P: 0.10147166
• 摩尔折射率: 93.3837 cm^3
• 极化性: 35.95792 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