2-{[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 191768
• 分子式: C21H17NO5S
• 平均质量: 395.42838
• 单一同位素质量: 395.08274365
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1C)cc(c(c2)CC)OCC(=O)O
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)O)oc(c(c2=O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C21H17NO5S/c1-3-12-8-13-16(9-15(12)26-10-18(23)24)27-11(2)19(20(13)25)21-22-14-6-4-5-7-17(14)28-21/h4-9H,3,10H2,1-2H3,(H,23,24)
• InChIKey: OBTLGMHEQZMZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: {[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164247678
• PubChem CID: 1415789

理论计算性质

• Acid pKa: 3.083137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9494063
• LogD (pH = 7.4): 0.87185377
• Log P: 4.335714
• 摩尔折射率: 104.2972 cm^3
• 极化性: 40.90398 Å^3
• 极化表面积: 85.72 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