6-{3-[(3-chlorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 477056
• 分子式: C18H13ClN2O3
• 平均质量: 340.76042
• 单一同位素质量: 340.06146997
• SMILES: n1c(C(=O)O)cncc1c1cc(OCc2cc(Cl)ccc2)ccc1
• Canonical SMILES: Clc1cccc(c1)COc1cccc(c1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C18H13ClN2O3/c19-14-5-1-3-12(7-14)11-24-15-6-2-4-13(8-15)16-9-20-10-17(21-16)18(22)23/h1-10H,11H2,(H,22,23)
• InChIKey: KYXFNJGFZAATTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3-chlorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{3-[(3-chlorophenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• 别名: 6-{3-[(3-chlorobenzyl)oxy]phenyl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4205337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.716396
• LogD (pH = 7.4): 0.38736984
• Log P: 3.7852564
• 摩尔折射率: 89.2732 cm^3
• 极化性: 35.79203 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: 2.95
• LOG S: -4.2
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 5