2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase编号: 199086
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OCC(=O)NC(C(=O)O)CCC)cc2
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C20H20N2O6S/c1-3-4-15(20(25)26)22-18(23)9-27-12-5-6-13-17(7-12)28-8-14(19(13)24)16-10-29-11(2)21-16/h5-8,10,15H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)
• InChIKey: FELXDYZMOAIMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC传统名: 2-(2-{[3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxy}acetamido)pentanoic acid

登记号

• PubChem SID: 164254996
• PubChem CID: 3763110

理论计算性质

• Acid pKa: 3.2185025
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.0042442116
• LogD (pH = 7.4): -1.1860708
• Log P: 2.2561603
• 摩尔折射率: 103.9875 cm^3
• 极化性: 40.22891 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds