2-(3-{[benzyl(3-hydroxy-2-methylpropyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 354027
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N(Cc1cc(OCC(=O)N)ccc1)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(Cc1ccccc1)Cc1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C20H26N2O3/c1-16(14-23)11-22(12-17-6-3-2-4-7-17)13-18-8-5-9-19(10-18)25-15-20(21)24/h2-10,16,23H,11-15H2,1H3,(H2,21,24)
• InChIKey: HLRZXVDTZSTILU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1306798
• LogD (pH = 7.4): 0.5171313
• Log P: 2.0016663
• 摩尔折射率: 99.1574 cm^3
• 极化性: 38.680676 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 10