N-({2-[2-(hydroxymethyl)phenyl]phenyl}methyl)propanamide

• ChemBase编号: 654146
• 分子式: C17H19NO2
• 平均质量: 269.33826
• 单一同位素质量: 269.14157885
• SMILES: c1(c2c(CO)cccc2)c(CNC(=O)CC)cccc1
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccccc1CO
• InChI: InChI=1S/C17H19NO2/c1-2-17(20)18-11-13-7-3-5-9-15(13)16-10-6-4-8-14(16)12-19/h3-10,19H,2,11-12H2,1H3,(H,18,20)
• InChIKey: ZWQBBKBVWKATJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(hydroxymethyl)phenyl]phenyl}methyl)propanamide
• IUPAC传统名: N-({2-[2-(hydroxymethyl)phenyl]phenyl}methyl)propanamide
• 别名: N-{[2'-(hydroxymethyl)biphenyl-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.073975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4982722
• LogD (pH = 7.4): 2.4982722
• Log P: 2.4982722
• 摩尔折射率: 80.5542 cm^3
• 极化性: 32.348503 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5