tert-butyl N-({[1-(4-fluorophenyl)ethyl]carbamoyl}methyl)carbamate

• ChemBase编号: 278155
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(NCC(=O)NC(c1ccc(cc1)F)C)OC(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)F)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21FN2O3/c1-10(11-5-7-12(16)8-6-11)18-13(19)9-17-14(20)21-15(2,3)4/h5-8,10H,9H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: FSVKQIAQVTZEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19982513
• PubChem SID: 164334065
• PubChem CID: 54594835

理论计算性质

• Acid pKa: 12.911436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0451055
• LogD (pH = 7.4): 2.0451043
• Log P: 2.0451055
• 摩尔折射率: 76.8431 cm^3
• 极化性: 29.724174 Å^3
• 极化表面积: 67.43 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): 2.551

产品相关信息

• 纯度: 95%