2-amino-N-[(2-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride

• ChemBase编号: 243198
• 分子式: C14H22ClFN2O
• 平均质量: 288.7886832
• 单一同位素质量: 288.14046923
• SMILES: C(=O)(N(Cc1c(F)cccc1)C)C(CC(C)C)N.Cl
• Canonical SMILES: CC(CC(C(=O)N(Cc1ccccc1F)C)N)C.Cl
• InChI: InChI=1S/C14H21FN2O.ClH/c1-10(2)8-13(16)14(18)17(3)9-11-6-4-5-7-12(11)15;/h4-7,10,13H,8-9,16H2,1-3H3;1H
• InChIKey: FBSUTLLJUFPIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride
• IUPAC传统名: 2-amino-N-[(2-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride
• 别名: 2-amino-N-[(2-fluorophenyl)methyl]-N,4-dimethylpentanamide hydrochloride

登记号

• MDL号: MFCD22578617
• PubChem SID: 164299108
• PubChem CID: 71757197

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4923201
• LogD (pH = 7.4): 1.1228615
• Log P: 2.1829834
• 摩尔折射率: 70.6155 cm^3
• 极化性: 27.443521 Å^3
• 极化表面积: 46.33 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

• 疏水性(logP): 2.438

产品相关信息

• 纯度: 95%