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

• ChemBase编号: 199794
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCCCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C21H27NO6/c1-4-5-7-15-12-19(25)28-20-13(2)17(10-9-16(15)20)27-14(3)21(26)22-11-6-8-18(23)24/h9-10,12,14H,4-8,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YTYMUJNMYCTKTN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255704
• PubChem CID: 3616171

理论计算性质

• Acid pKa: 3.9396338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.671831
• LogD (pH = 7.4): 0.046684213
• Log P: 3.2393486
• 摩尔折射率: 103.9744 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