N-(1-phenylbutyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 390358
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: n1c(oc(n1)CCC(=O)NC(c1ccccc1)CCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O2/c1-2-9-24(22-12-7-4-8-13-22)28-25(31)18-19-26-29-30-27(32-26)23-16-14-21(15-17-23)20-10-5-3-6-11-20/h3-8,10-17,24H,2,9,18-19H2,1H3,(H,28,31)
• InChIKey: HYDSYSPBKZHKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylbutyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(1-phenylbutyl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-(1-phenylbutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.350953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.099481
• LogD (pH = 7.4): 5.099481
• Log P: 5.099481
• 摩尔折射率: 137.4307 cm^3
• 极化性: 50.419163 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.51
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7