2-hydroxy-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase编号: 667615
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: N(c1c(OCCCc2ccccc2)cccc1)C(=O)CO
• Canonical SMILES: OCC(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C17H19NO3/c19-13-17(20)18-15-10-4-5-11-16(15)21-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,19H,6,9,12-13H2,(H,18,20)
• InChIKey: SHQCMBMCJYRCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-[2-(3-phenylpropoxy)phenyl]acetamide
• 别名: 2-hydroxy-N-[2-(3-phenylpropoxy)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.661535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6937397
• LogD (pH = 7.4): 2.6937172
• Log P: 2.69374
• 摩尔折射率: 83.055 cm^3
• 极化性: 31.545355 Å^3
• 极化表面积: 58.56 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: 2.46
• LOG S: -3.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7