[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(2H7)naphthalen-1-ylmethyl]amine hydrochloride

• ChemBase编号: 178163
• 分子式: C21H26ClN
• 平均质量: 327.89084
• 单一同位素质量: 327.17537752
• SMILES: c12c(cccc1CN(C/C=C/C#CC(C)(C)C)C)cccc2.Cl
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C.Cl
• InChI: InChI=1S/C21H25N.ClH/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19;/h5-7,9-14H,16-17H2,1-4H3;1H/b9-5+
• InChIKey: BWMISRWJRUSYEX-SZKNIZGXSA-N

名称和登记号

名称

• IUPAC标准名: [(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(^2H₇)naphthalen-1-ylmethyl]amine hydrochloride
• IUPAC传统名: [(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)[(^2H₇)naphthalen-1-ylmethyl]amine hydrochloride
• 别名: N-[(2E)-6,6-Dimethyl-2-hepten-4-ynyl]-N-methyl-1-naphthalenemethanamine-d7; Bramazil-d7; Bramizil-d7; Lamisil-d7; Muzonal-d7; Terbina-d7; Terbinafine-d7 Hydrochloride

登记号

• CAS号: 1185240-27-0
• PubChem SID: 164234073
• PubChem CID: 46782995

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.3570302
• LogD (pH = 7.4): 3.9767735
• Log P: 5.527483
• 摩尔折射率: 98.0752 cm^3
• 极化性: 38.541977 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 198-200°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T107502

An orally active, antimycotic allylamine related to naftifine. A specfic inhibitor of squalene epoxidase, a key enzyme in fungal ergosterol biosynthesis.

参考文献

• Petranyi, G., et al.: Science, 224, 1239 (1984)
• Ryder, N.S., et al.: Antimicrob. Agents Chemother., 27, 252 (1984)
• Evans, E.G.V., et al.: Br. Med. J., 318, 1031 (1984)