2-chloro-N-{3-[(2,5-dimethylphenyl)methoxy]-6-methylpyridin-2-yl}acetamide

• ChemBase编号: 84732
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: N(c1c(ccc(n1)C)OCc1c(ccc(c1)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc(C)ccc1OCc1cc(C)ccc1C
• InChI: InChI=1S/C17H19ClN2O2/c1-11-4-5-12(2)14(8-11)10-22-15-7-6-13(3)19-17(15)20-16(21)9-18/h4-8H,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: GXVGVWYUXWJEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{3-[(2,5-dimethylphenyl)methoxy]-6-methylpyridin-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{3-[(2,5-dimethylphenyl)methoxy]-6-methylpyridin-2-yl}acetamide
• 别名: 2-chloro-N-{3-[(2,5-dimethylbenzyl)oxy]-6-methylpyridin-2-yl}acetamide

登记号

• MDL号: MFCD01313798
• PubChem SID: 162071848
• PubChem CID: 2794885

理论计算性质

• Acid pKa: 11.248089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8127153
• LogD (pH = 7.4): 3.8495467
• Log P: 3.8500998
• 摩尔折射率: 89.5805 cm^3
• 极化性: 33.54159 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true