(2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate

• ChemBase编号: 86423
• 分子式: C17H17Cl2NO2
• 平均质量: 338.22838
• 单一同位素质量: 337.06363415
• SMILES: n1c(cc(cc1Cl)COC(=O)c1ccc(cc1)C(C)(C)C)Cl
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)OCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C17H17Cl2NO2/c1-17(2,3)13-6-4-12(5-7-13)16(21)22-10-11-8-14(18)20-15(19)9-11/h4-9H,10H2,1-3H3
• InChIKey: IYPUYSDAPXFNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate
• IUPAC传统名: (2,6-dichloropyridin-4-yl)methyl 4-tert-butylbenzoate
• 别名: (2,6-dichloro-4-pyridyl)methyl 4-(tert-butyl)benzoate

登记号

• MDL号: MFCD00113353
• PubChem SID: 162073539
• PubChem CID: 2798854

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.6770234
• LogD (pH = 7.4): 5.6770234
• Log P: 5.6770234
• 摩尔折射率: 90.9371 cm^3
• 极化性: 34.60507 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false