methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate

• ChemBase编号: 797493
• 分子式: C19H22BrNO3
• 平均质量: 392.28688
• 单一同位素质量: 391.07830557
• SMILES: C(=O)(C(Cc1ccc(cc1)OCCc1ncc(cc1)CC)Br)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)OCCc1ccc(cn1)CC)Br
• InChI: InChI=1S/C19H22BrNO3/c1-3-14-4-7-16(21-13-14)10-11-24-17-8-5-15(6-9-17)12-18(20)19(22)23-2/h4-9,13,18H,3,10-12H2,1-2H3
• InChIKey: CJQRUDWOZDEKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• IUPAC传统名: methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
• 别名: 2-Bromo-3-[4-(2-(5-ethyl-2-pyridyl)ethoxy)phenyl]propionic acid methyl ester

登记号

• CAS号: 105355-25-7

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1390333
• LogD (pH = 7.4): 4.4888325
• Log P: 4.4960823
• 摩尔折射率: 97.0007 cm^3
• 极化性: 37.69516 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%