2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate

• ChemBase编号: 264598
• 分子式: C14H12F3N3O3
• 平均质量: 327.2585896
• 单一同位素质量: 327.08307592
• SMILES: c1(=O)n(Cc2cc(NC(=O)OCC(F)(F)F)ccc2)cccn1
• Canonical SMILES: O=C(Nc1cccc(c1)Cn1cccnc1=O)OCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O3/c15-14(16,17)9-23-13(22)19-11-4-1-3-10(7-11)8-20-6-2-5-18-12(20)21/h1-7H,8-9H2,(H,19,22)
• InChIKey: DITDVVTVGHWBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-{3-[(2-oxopyrimidin-1-yl)methyl]phenyl}carbamate
• 别名: 2,2,2-trifluoroethyl N-{3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}carbamate

登记号

• MDL号: MFCD14705606
• PubChem SID: 164320508
• PubChem CID: 47002238

理论计算性质

• Acid pKa: 12.982832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1138403
• LogD (pH = 7.4): 2.1138394
• Log P: 2.1138406
• 摩尔折射率: 76.5248 cm^3
• 极化性: 27.39776 Å^3
• 极化表面积: 71.0 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

• 熔点: 173 - 175°C
• 疏水性(logP): 0.857

产品相关信息

• 纯度: 95%