tert-butyl N-[3-azido-1-(4-fluorophenyl)propyl]carbamate

• ChemBase编号: 812217
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: N(C(=O)OC(C)(C)C)C(CCN=[N+]=[N-])c1ccc(cc1)F
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1)F)CCN=[N+]=[N-]
• InChI: InChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)18-12(8-9-17-19-16)10-4-6-11(15)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,18,20)
• InChIKey: REXZEKJZMWHQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[3-azido-1-(4-fluorophenyl)propyl]carbamate
• IUPAC传统名: tert-butyl N-[3-azido-1-(4-fluorophenyl)propyl]carbamate
• 别名: [3-AZIDO-1-(4-FLUORO-PHENYL)-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 13.342697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8697371
• LogD (pH = 7.4): 2.8697367
• Log P: 2.9837828
• 摩尔折射率: 76.7412 cm^3
• 极化性: 28.949732 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%