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

• ChemBase编号: 199553
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCCCCCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCCCCC(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-4-5-9-17-14-21(27)30-22-15(2)19(12-11-18(17)22)29-16(3)23(28)24-13-8-6-7-10-20(25)26/h11-12,14,16H,4-10,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: POTRGKCAVYYTBF-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]propanamido}hexanoic acid
• IUPAC传统名: 6-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164255463
• PubChem CID: 4270057

理论计算性质

• Acid pKa: 4.207523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.816918
• LogD (pH = 7.4): 1.1001624
• Log P: 4.128486
• 摩尔折射率: 113.1764 cm^3
• 极化性: 43.830585 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