4-(5-methoxy-2-methylphenoxymethyl)pyridine

• ChemBase编号: 5076
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: Cc1c(cc(cc1)OC)OCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)OCc1ccncc1)C
• InChI: InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
• InChIKey: MBHBRRBLXCXQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxy-2-methylphenoxymethyl)pyridine
• IUPAC传统名: 4-(5-methoxy-2-methylphenoxymethyl)pyridine
• 别名: 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

登记号

• PubChem SID: 160968507; 99443899
• PubChem CID: 46937073

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5738525
• LogD (pH = 7.4): 2.676597
• Log P: 2.6781254
• 摩尔折射率: 66.4813 cm^3
• 极化性: 25.819864 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: 2.74
• LOG S: -2.52
• 溶解度: 6.90e-01 g/l

详细说明

DrugBank - DB07428

Drug information: experimental