2-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide

• ChemBase编号: 452985
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: C(=O)(C(N(Cc1cc(C(C)(C)C)ccc1O)C)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C)C)C)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C17H28N2O2/c1-12(16(21)18(5)6)19(7)11-13-10-14(17(2,3)4)8-9-15(13)20/h8-10,12,20H,11H2,1-7H3
• InChIKey: QNQFLFZRHIJOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N,N-dimethylpropanamide
• 别名: 2-[(5-tert-butyl-2-hydroxybenzyl)(methyl)amino]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 9.055206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44497976
• LogD (pH = 7.4): 2.1761763
• Log P: 2.5043366
• 摩尔折射率: 87.4416 cm^3
• 极化性: 33.843807 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.99
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5