6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}hexanoic acid

• ChemBase编号: 198874
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCCCCCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C21H27NO6/c1-12-10-16(19-13(2)14(3)21(26)28-17(19)11-12)27-15(4)20(25)22-9-7-5-6-8-18(23)24/h10-11,15H,5-9H2,1-4H3,(H,22,25)(H,23,24)
• InChIKey: PDSVDASCOOWDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}hexanoic acid
• IUPAC传统名: 6-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164254784
• PubChem CID: 3612560

理论计算性质

• Acid pKa: 4.207523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8787622
• LogD (pH = 7.4): 0.16200688
• Log P: 3.1903305
• 摩尔折射率: 103.7305 cm^3
• 极化性: 40.16154 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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