N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(4-phenylphenyl)acetamide

• ChemBase编号: 567777
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(onc1CCNC(=O)Cc1ccc(c2ccccc2)cc1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-13-19-21-17(22-25-19)10-11-20-18(24)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,23H,10-13H2,(H,20,24)
• InChIKey: NGQYYGDFGFWLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-(4-phenylphenyl)acetamide
• 别名: 2-biphenyl-4-yl-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.817584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3328962
• LogD (pH = 7.4): 2.3328946
• Log P: 2.3328962
• 摩尔折射率: 94.8024 cm^3
• 极化性: 36.999073 Å^3
• 极化表面积: 88.25 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.82
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7