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

• ChemBase编号: 201849
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NCC(=O)O)C
• InChI: InChI=1S/C22H29NO6/c1-5-6-7-8-9-17-13(2)16-10-11-18(14(3)20(16)29-22(17)27)28-15(4)21(26)23-12-19(24)25/h10-11,15H,5-9,12H2,1-4H3,(H,23,26)(H,24,25)
• InChIKey: SVKOVRJLJPRRDJ-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]propanamido}acetic acid
• IUPAC传统名: {2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}acetic acid

登记号

• PubChem SID: 164257759
• PubChem CID: 3470497

理论计算性质

• Acid pKa: 3.332341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8462414
• LogD (pH = 7.4): 0.5793148
• Log P: 3.9983625
• 摩尔折射率: 108.0791 cm^3
• 极化性: 41.995472 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