3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile

• ChemBase编号: 279433
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: c1(c(ccc(c1)C)C(C)(C)C)OCC(C#N)(NC1CC1)C
• Canonical SMILES: N#CC(NC1CC1)(COc1cc(C)ccc1C(C)(C)C)C
• InChI: InChI=1S/C18H26N2O/c1-13-6-9-15(17(2,3)4)16(10-13)21-12-18(5,11-19)20-14-7-8-14/h6,9-10,14,20H,7-8,12H2,1-5H3
• InChIKey: FVZBJSUKSHPOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile
• IUPAC传统名: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile
• 别名: 3-(2-tert-butyl-5-methylphenoxy)-2-(cyclopropylamino)-2-methylpropanenitrile

登记号

• MDL号: MFCD20441545
• PubChem SID: 164335343
• PubChem CID: 54595289

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0602436
• LogD (pH = 7.4): 4.154523
• Log P: 4.1558676
• 摩尔折射率: 85.6864 cm^3
• 极化性: 33.60011 Å^3
• 极化表面积: 45.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.928

产品相关信息

• 纯度: 95%