2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123830
• 分子式: C14H13NO3S
• 平均质量: 275.32292
• 单一同位素质量: 275.06161428
• SMILES: c1(sc(nc1C)Oc1cc2c(cc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H13NO3S/c1-8-12(13(16)17)19-14(15-8)18-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3,(H,16,17)
• InChIKey: BGCJVVJJWATKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-((2,3-dihydro-1H-inden-5-yl)oxy)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162218183
• PubChem CID: 45494465

理论计算性质

• Acid pKa: 3.06385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3415937
• LogD (pH = 7.4): 0.27914816
• Log P: 3.7456539
• 摩尔折射率: 71.4935 cm^3
• 极化性: 27.244663 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true