2-(3,4-difluorophenyl)-5-methylazepane hydrochloride

• ChemBase编号: 167447
• 分子式: C13H18ClF2N
• 平均质量: 261.7385264
• 单一同位素质量: 261.1095837
• SMILES: c1(cc(c(cc1)F)F)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C13H17F2N.ClH/c1-9-2-5-13(16-7-6-9)10-3-4-11(14)12(15)8-10;/h3-4,8-9,13,16H,2,5-7H2,1H3;1H
• InChIKey: SFNMLWNPWITPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-5-methylazepane hydrochloride
• IUPAC传统名: 2-(3,4-difluorophenyl)-5-methylazepane hydrochloride
• 别名: 2-(3,4-Difluorophenyl)hexahydro-5-methyl-1H-azepine Hydrochoride

登记号

• PubChem SID: 162261580
• PubChem CID: 71316081

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.2711937
• LogD (pH = 7.4): 1.2795143
• Log P: 3.4587195
• 摩尔折射率: 60.7006 cm^3
• 极化性: 23.328959 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D445965

A 2,5-disubstituted hexahydro azepine derivative.