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

• ChemBase编号: 219638
• 分子式: C16H12N2O6S
• 平均质量: 360.34128
• 单一同位素质量: 360.04160711
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H12N2O6S/c19-13(18-16-17-10(8-25-16)5-14(20)21)7-23-11-3-1-9-2-4-15(22)24-12(9)6-11/h1-4,6,8H,5,7H2,(H,20,21)(H,17,18,19)
• InChIKey: LQTFRBKGDVBSMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275548
• PubChem CID: 16409531

理论计算性质

• Acid pKa: 3.471042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11503535
• LogD (pH = 7.4): -1.4796163
• Log P: 1.9046149
• 摩尔折射率: 87.991 cm^3
• 极化性: 33.02779 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 6
• 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