tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

• ChemBase编号: 276596
• 分子式: C14H19FN2O2
• 平均质量: 266.3112632
• 单一同位素质量: 266.14305608
• SMILES: c12c(NCCC1NC(=O)OC(C)(C)C)cc(cc2)F
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNc2c1ccc(c2)F
• InChI: InChI=1S/C14H19FN2O2/c1-14(2,3)19-13(18)17-11-6-7-16-12-8-9(15)4-5-10(11)12/h4-5,8,11,16H,6-7H2,1-3H3,(H,17,18)
• InChIKey: HPLDNNWWDALARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• IUPAC传统名: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• 别名: tert-butyl N-(7-fluoro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

登记号

• MDL号: MFCD19382236
• PubChem SID: 164332506
• PubChem CID: 54594253

理论计算性质

• Acid pKa: 13.52218
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1528318
• LogD (pH = 7.4): 2.1547685
• Log P: 2.1547935
• 摩尔折射率: 72.3812 cm^3
• 极化性: 27.062464 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.736

产品相关信息

• 纯度: 95%