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

• ChemBase编号: 219569
• 分子式: C17H14N2O6S
• 平均质量: 374.36786
• 单一同位素质量: 374.05725718
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1nc(CC(=O)O)cs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C17H14N2O6S/c1-8-11-3-2-10(20)5-13(11)25-16(24)12(8)6-14(21)19-17-18-9(7-26-17)4-15(22)23/h2-3,5,7,20H,4,6H2,1H3,(H,22,23)(H,18,19,21)
• InChIKey: ZYJSKUDZSUQKAS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275479
• PubChem CID: 16409470

理论计算性质

• Acid pKa: 3.7239962
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3220035
• LogD (pH = 7.4): -1.350173
• Log P: 2.1000097
• 摩尔折射率: 92.3296 cm^3
• 极化性: 34.780403 Å^3
• 极化表面积: 125.82 Å^2
• 可自由旋转的化学键: 5
• 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