N-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 384342
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N(CC(CO)C)(Cc1ccc(NC(=O)C)cc1)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C20H26N2O2/c1-16(15-23)12-22(13-18-6-4-3-5-7-18)14-19-8-10-20(11-9-19)21-17(2)24/h3-11,16,23H,12-15H2,1-2H3,(H,21,24)
• InChIKey: RBFHBQMPBPSGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.320775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46036372
• LogD (pH = 7.4): 1.146101
• Log P: 2.7260075
• 摩尔折射率: 99.6504 cm^3
• 极化性: 38.00736 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8