2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate

• ChemBase编号: 264743
• 分子式: C15H13F3N2O4
• 平均质量: 342.2699296
• 单一同位素质量: 342.08274157
• SMILES: c1(c(NC(=O)OCC(F)(F)F)cccn1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1ncccc1NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C15H13F3N2O4/c1-22-10-4-6-11(7-5-10)24-13-12(3-2-8-19-13)20-14(21)23-9-15(16,17)18/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: HSXWXVXREIACDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[2-(4-methoxyphenoxy)pyridin-3-yl]carbamate

登记号

• MDL号: MFCD15209538
• PubChem SID: 164320653
• PubChem CID: 47002277

理论计算性质

• Acid pKa: 11.707027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5047185
• LogD (pH = 7.4): 3.5047238
• Log P: 3.5047445
• 摩尔折射率: 78.8553 cm^3
• 极化性: 29.146519 Å^3
• 极化表面积: 69.68 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): 3.599

产品相关信息

• 纯度: 95%