tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate

• ChemBase编号: 248607
• 分子式: C14H19FN2O4
• 平均质量: 298.3100632
• 单一同位素质量: 298.13288532
• SMILES: C(=O)(C(NC(=O)OC(C)(C)C)CO)Nc1ccc(F)cc1
• Canonical SMILES: OCC(C(=O)Nc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19FN2O4/c1-14(2,3)21-13(20)17-11(8-18)12(19)16-10-6-4-9(15)5-7-10/h4-7,11,18H,8H2,1-3H3,(H,16,19)(H,17,20)
• InChIKey: OBIDXZBYXJRMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate
• IUPAC传统名: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate
• 别名: tert-butyl N-{1-[(4-fluorophenyl)carbamoyl]-2-hydroxyethyl}carbamate

登记号

• PubChem SID: 164304517
• PubChem CID: 71758538

理论计算性质

• Acid pKa: 11.326946
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4434793
• LogD (pH = 7.4): 1.443429
• Log P: 1.4434799
• 摩尔折射率: 75.4077 cm^3
• 极化性: 28.561687 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.651

产品相关信息

• 纯度: 95%