6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 782386
• 分子式: C20H18N2O5
• 平均质量: 366.36732
• 单一同位素质量: 366.12157169
• SMILES: n1c(C(=O)O)cncc1c1cc(OCc2cc(cc(c2)OC)OC)ccc1
• Canonical SMILES: COc1cc(COc2cccc(c2)c2cncc(n2)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C20H18N2O5/c1-25-16-6-13(7-17(9-16)26-2)12-27-15-5-3-4-14(8-15)18-10-21-11-19(22-18)20(23)24/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: ZJVOWVHUJXZSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}pyrazine-2-carboxylic acid
• 别名: 6-{3-[(3,5-dimethoxybenzyl)oxy]phenyl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4205337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7970088
• LogD (pH = 7.4): -0.53201735
• Log P: 2.8658693
• 摩尔折射率: 97.3948 cm^3
• 极化性: 38.966305 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.63
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 7