3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 603123
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(CN(C(CC(=O)NC)C)C)cc(C(C)(C)C)ccc1O
• Canonical SMILES: CNC(=O)CC(N(Cc1cc(ccc1O)C(C)(C)C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-12(9-16(21)18-5)19(6)11-13-10-14(17(2,3)4)7-8-15(13)20/h7-8,10,12,20H,9,11H2,1-6H3,(H,18,21)
• InChIKey: ORPBOCPNBAONHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(5-tert-butyl-2-hydroxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[(5-tert-butyl-2-hydroxybenzyl)(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 8.524345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65304315
• LogD (pH = 7.4): 0.68092406
• Log P: 1.6667844
• 摩尔折射率: 87.1692 cm^3
• 极化性: 33.84381 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6