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

• ChemBase编号: 411117
• 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)NC(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2/c1-19(21-8-4-2-5-9-21)27-24(30)16-17-25-28-29-26(31-25)18-20-12-14-23(15-13-20)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3,(H,27,30)
• InChIKey: GNYUJWWXSMDMOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0650244
• LogD (pH = 7.4): 4.0650244
• Log P: 4.0650244
• 摩尔折射率: 122.3667 cm^3
• 极化性: 47.77473 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -7.03
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8