2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride

• ChemBase编号: 265776
• 分子式: C15H20ClF4N3O2
• 平均质量: 385.7848128
• 单一同位素质量: 385.11801746
• SMILES: N1(c2c(cc(NC(=O)OCC(F)(F)F)cc2)F)CCN(CCC1)C.Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1F)NC(=O)OCC(F)(F)F.Cl
• InChI: InChI=1S/C15H19F4N3O2.ClH/c1-21-5-2-6-22(8-7-21)13-4-3-11(9-12(13)16)20-14(23)24-10-15(17,18)19;/h3-4,9H,2,5-8,10H2,1H3,(H,20,23);1H
• InChIKey: JORIENZFIYTMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride
• IUPAC传统名: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride
• 别名: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride

登记号

• MDL号: MFCD14705847
• PubChem SID: 164321686
• PubChem CID: 47002515

理论计算性质

• Acid pKa: 13.313759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34266973
• LogD (pH = 7.4): 2.1163108
• Log P: 2.9431686
• 摩尔折射率: 83.5552 cm^3
• 极化性: 29.876654 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 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): 2.808

产品相关信息

• 纯度: 95%