5-methyl-2-phenylazepane hydrochloride

• ChemBase编号: 169706
• 分子式: C13H20ClN
• 平均质量: 225.7576
• 单一同位素质量: 225.12842733
• SMILES: c1(ccccc1)C1CCC(CCN1)C.Cl
• Canonical SMILES: CC1CCNC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C13H19N.ClH/c1-11-7-8-13(14-10-9-11)12-5-3-2-4-6-12;/h2-6,11,13-14H,7-10H2,1H3;1H
• InChIKey: XQYPKHDEJKBQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenylazepane hydrochloride
• IUPAC传统名: 5-methyl-2-phenylazepane hydrochloride
• 别名: Hexahydro-5-methyl-2-phenyl-1H-azepine Hydrochloride

登记号

• PubChem SID: 162263838
• PubChem CID: 71317112

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.048326205
• LogD (pH = 7.4): 0.6132659
• Log P: 3.1733155
• 摩尔折射率: 60.2678 cm^3
• 极化性: 24.08472 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 - H294080

A 2,5-disubstituted hexahydro azepine derivative.