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

• ChemBase编号: 198674
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H27NO6/c1-4-5-6-7-8-16-13(2)15-9-10-17(14(3)20(15)28-21(16)26)27-12-18(23)22-11-19(24)25/h9-10H,4-8,11-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: YHYUWKKFUZDVIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254584
• PubChem CID: 1753160

理论计算性质

• Acid pKa: 3.2281806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.178819
• LogD (pH = 7.4): -0.010753558
• Log P: 3.4295983
• 摩尔折射率: 103.5852 cm^3
• 极化性: 40.161583 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