6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 199577
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C22H29NO6/c1-3-4-8-16-13-21(27)29-22-15(2)18(11-10-17(16)22)28-14-19(24)23-12-7-5-6-9-20(25)26/h10-11,13H,3-9,12,14H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: FLVDHXIGPBNNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 6-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164255487
• PubChem CID: 3752274

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4022076
• LogD (pH = 7.4): 0.65026236
• Log P: 3.5597217
• 摩尔折射率: 108.6825 cm^3
• 极化性: 41.995766 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 12
• 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