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

• ChemBase编号: 314607
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C25H24N4O2/c30-23(27-16-14-20-5-4-15-26-18-20)12-13-24-28-29-25(31-24)17-19-8-10-22(11-9-19)21-6-2-1-3-7-21/h1-11,15,18H,12-14,16-17H2,(H,27,30)
• InChIKey: PIBQIWKIGDALQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6285467
• LogD (pH = 7.4): 2.7181327
• Log P: 2.7194383
• 摩尔折射率: 120.546 cm^3
• 极化性: 46.85536 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -6.21
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9