2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine

• ChemBase编号: 425869
• 分子式: C12H11ClN2O
• 平均质量: 234.68154
• 单一同位素质量: 234.05599066
• SMILES: n1c(c2cc(c(cc2)OC)C)cnc(c1)Cl
• Canonical SMILES: COc1ccc(cc1C)c1cnc(cn1)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-8-5-9(3-4-11(8)16-2)10-6-15-12(13)7-14-10/h3-7H,1-2H3
• InChIKey: FWBFVWPVAUAWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine
• IUPAC传统名: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine
• 别名: 2-chloro-5-(4-methoxy-3-methylphenyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7509484
• LogD (pH = 7.4): 2.7509487
• Log P: 2.7509487
• 摩尔折射率: 63.8789 cm^3
• 极化性: 25.70776 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.47
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2