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

• ChemBase编号: 199838
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCC(=O)O)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-4-5-6-7-8-17-13(2)16-10-9-15(11-18(16)28-21(17)26)27-14(3)20(25)22-12-19(23)24/h9-11,14H,4-8,12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: OPTNZIZLTOXTTL-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]propanamido}acetic acid
• IUPAC传统名: {2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]propanamido}acetic acid

登记号

• PubChem SID: 164255748
• PubChem CID: 3829812

理论计算性质

• Acid pKa: 3.1755772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1847401
• LogD (pH = 7.4): 0.03530019
• Log P: 3.484941
• 摩尔折射率: 103.0379 cm^3
• 极化性: 40.23403 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