4-[2-(4-ethoxy-6-methylpyrimidin-2-yl)phenoxy]thiane-4-carboxylic acid

• ChemBase编号: 640702
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(nc(cc(n1)C)OCC)c1c(OC2(C(=O)O)CCSCC2)cccc1
• Canonical SMILES: CCOc1cc(C)nc(n1)c1ccccc1OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-3-24-16-12-13(2)20-17(21-16)14-6-4-5-7-15(14)25-19(18(22)23)8-10-26-11-9-19/h4-7,12H,3,8-11H2,1-2H3,(H,22,23)
• InChIKey: WGMZQGGNSMBPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-ethoxy-6-methylpyrimidin-2-yl)phenoxy]thiane-4-carboxylic acid
• IUPAC传统名: 4-[2-(4-ethoxy-6-methylpyrimidin-2-yl)phenoxy]thiane-4-carboxylic acid
• 别名: 4-[2-(4-ethoxy-6-methylpyrimidin-2-yl)phenoxy]tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5949721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4299154
• LogD (pH = 7.4): 0.09598692
• Log P: 2.9919853
• 摩尔折射率: 111.2909 cm^3
• 极化性: 39.522533 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.2
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 9