2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 195134
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-3-4-12-7-18(26)28-19-11(2)14(6-5-13(12)19)27-10-16(23)20-8-15(22)21-9-17(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: HSQBZWPTTASABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164251044
• PubChem CID: 1798772

理论计算性质

• Acid pKa: 3.3476734
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5424637
• LogD (pH = 7.4): -2.8205101
• Log P: 0.5950585
• 摩尔折射率: 98.2286 cm^3
• 极化性: 37.782352 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 9
• 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