2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 124053
• 分子式: C15H15NO4S
• 平均质量: 305.3489
• 单一同位素质量: 305.07217897
• SMILES: c1(sc(nc1C)Oc1c2OC(Cc2ccc1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C15H15NO4S/c1-8-12(13(17)18)21-14(16-8)19-10-6-4-5-9-7-15(2,3)20-11(9)10/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: AXJYOLRJRIOBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-((2,2-dimethyl-2,3-dihydrobenzofuran-7-yl)oxy)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162218406
• PubChem CID: 49651956

理论计算性质

• Acid pKa: 3.0629456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91244465
• LogD (pH = 7.4): -0.14929022
• Log P: 3.3173373
• 摩尔折射率: 77.4421 cm^3
• 极化性: 29.867376 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true