2-(4-cyclohexylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123887
• 分子式: C17H19NO3S
• 平均质量: 317.40266
• 单一同位素质量: 317.10856447
• SMILES: c1(sc(nc1C)Oc1ccc(cc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Oc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C17H19NO3S/c1-11-15(16(19)20)22-17(18-11)21-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,20)
• InChIKey: AVXWFFNPPILBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(4-cyclohexylphenoxy)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(4-cyclohexylphenoxy)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162218240
• PubChem CID: 49651907

理论计算性质

• Acid pKa: 3.0638542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4489014
• LogD (pH = 7.4): 1.3864524
• Log P: 4.8529577
• 摩尔折射率: 84.8039 cm^3
• 极化性: 32.818188 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true