N-benzyl-2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide

• ChemBase编号: 444544
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: C(=O)(N(CC(CO)C)Cc1ccccc1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: OCC(CN(C(=O)Cc1ccc(c(c1)Cl)O)Cc1ccccc1)C
• InChI: InChI=1S/C19H22ClNO3/c1-14(13-22)11-21(12-15-5-3-2-4-6-15)19(24)10-16-7-8-18(23)17(20)9-16/h2-9,14,22-23H,10-13H2,1H3
• InChIKey: HUDLMMVHNZHKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
• IUPAC传统名: N-benzyl-2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide
• 别名: N-benzyl-2-(3-chloro-4-hydroxyphenyl)-N-(3-hydroxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1239498
• LogD (pH = 7.4): 3.014842
• Log P: 3.1255374
• 摩尔折射率: 95.9536 cm^3
• 极化性: 37.126263 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.75
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7