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

• ChemBase编号: 374457
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O2/c1-2-23(22-14-16-27-17-15-22)28-24(31)12-13-25-29-30-26(32-25)18-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,14-17,23H,2,12-13,18H2,1H3,(H,28,31)
• InChIKey: MOJWJAYXZPUOCK-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-[1-(pyridin-4-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[1-(pyridin-4-yl)propyl]propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-[1-(4-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2616704
• LogD (pH = 7.4): 3.368279
• Log P: 3.3698745
• 摩尔折射率: 124.7338 cm^3
• 极化性: 48.69752 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: 2.19
• LOG S: -6.45
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8