5-{2-[(3-fluorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 544356
• 分子式: C18H13FN2O3
• 平均质量: 324.3058232
• 单一同位素质量: 324.09102051
• SMILES: c1(ncc(nc1)c1c(OCc2cc(F)ccc2)cccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)COc1ccccc1c1cnc(cn1)C(=O)O
• InChI: InChI=1S/C18H13FN2O3/c19-13-5-3-4-12(8-13)11-24-17-7-2-1-6-14(17)15-9-21-16(10-20-15)18(22)23/h1-10H,11H2,(H,22,23)
• InChIKey: SLLQLDPIKGLUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3-fluorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{2-[(3-fluorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• 别名: 5-{2-[(3-fluorobenzyl)oxy]phenyl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.490445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3222396
• LogD (pH = 7.4): -0.054550204
• Log P: 3.3239136
• 摩尔折射率: 84.6848 cm^3
• 极化性: 33.590164 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.46
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5