tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate

• ChemBase编号: 80398
• 分子式: C20H24BrNO3S
• 平均质量: 438.37846
• 单一同位素质量: 437.06602663
• SMILES: Brc1ccc(c(c1)CN(C(=O)OC(C)(C)C)C)Oc1ccc(cc1)SC
• Canonical SMILES: CSc1ccc(cc1)Oc1ccc(cc1CN(C(=O)OC(C)(C)C)C)Br
• InChI: InChI=1S/C20H24BrNO3S/c1-20(2,3)25-19(23)22(4)13-14-12-15(21)6-11-18(14)24-16-7-9-17(26-5)10-8-16/h6-12H,13H2,1-5H3
• InChIKey: GHELSEYTDMWQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate
• IUPAC传统名: tert-butyl N-({5-bromo-2-[4-(methylsulfanyl)phenoxy]phenyl}methyl)-N-methylcarbamate
• 别名: tert-Butyl {5-bromo-2-[4-(methylthio)phenoxy]benzyl}methylcarbamate; 4-{4-Bromo-2-[(methylamino)methyl]phenoxy}thioanisole, N-BOC protected

登记号

• MDL号: MFCD09952118
• PubChem SID: 162067518
• PubChem CID: 44118842

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.7120447
• LogD (pH = 7.4): 5.7120447
• Log P: 5.7120447
• 摩尔折射率: 110.9236 cm^3
• 极化性: 43.04364 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant