2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate

• ChemBase编号: 244427
• 分子式: C10H11F3N2O4
• 平均质量: 280.2005496
• 单一同位素质量: 280.0670915
• SMILES: C(COC(=O)NCC(=O)NCc1occc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccco1)CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O4/c11-10(12,13)6-19-9(17)15-5-8(16)14-4-7-2-1-3-18-7/h1-3H,4-6H2,(H,14,16)(H,15,17)
• InChIKey: GSQWXVOYURQNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate
• 别名: 2,2,2-trifluoroethyl N-{[(furan-2-ylmethyl)carbamoyl]methyl}carbamate

登记号

• MDL号: MFCD22628527
• PubChem SID: 164300337
• PubChem CID: 71757500

理论计算性质

• Acid pKa: 10.2274685
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4472044
• LogD (pH = 7.4): 0.44663963
• Log P: 0.44721162
• 摩尔折射率: 56.2433 cm^3
• 极化性: 21.1387 Å^3
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.831

产品相关信息

• 纯度: 95%