2-(2-methoxy-5-methylphenoxymethyl)pyridine

• ChemBase编号: 5075
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: Cc1cc(c(cc1)OC)OCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccn1)C
• InChI: InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
• InChIKey: AVXQTLSOXWQOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenoxymethyl)pyridine
• IUPAC传统名: 2-(2-methoxy-5-methylphenoxymethyl)pyridine
• 别名: 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine

登记号

• PubChem SID: 160968506; 99443898
• PubChem CID: 44129642

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7517238
• LogD (pH = 7.4): 2.7594972
• Log P: 2.7595973
• 摩尔折射率: 65.9591 cm^3
• 极化性: 25.82197 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -2.41
• 溶解度: 8.92e-01 g/l

详细说明

DrugBank - DB07427

Drug information: experimental