N-(2-phenylethyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 471066
• 分子式: C26H25N3O2
• 平均质量: 411.4956
• 单一同位素质量: 411.19467706
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C26H25N3O2/c30-24(27-18-17-20-7-3-1-4-8-20)15-16-25-28-29-26(31-25)19-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h1-14H,15-19H2,(H,27,30)
• InChIKey: NQBKLYAYKKNIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-(2-phenylethyl)-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.124873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9371107
• LogD (pH = 7.4): 3.9371107
• Log P: 3.9371107
• 摩尔折射率: 122.7029 cm^3
• 极化性: 47.777275 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9