2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase编号: 193482
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)O)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-3-4-5-6-7-16-13(2)15-9-8-14(10-17(15)27-20(16)25)26-12-18(22)21-11-19(23)24/h8-10H,3-7,11-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: TXSQKMQJUAWGSO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249392
• PubChem CID: 1796092

理论计算性质

• Acid pKa: 3.0558589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5047691
• LogD (pH = 7.4): -0.55139714
• Log P: 2.9161768
• 摩尔折射率: 98.544 cm^3
• 极化性: 38.400917 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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