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

• ChemBase编号: 393265
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c29-22(26-17-19-12-14-25-15-13-19)10-11-23-27-28-24(30-23)16-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-9,12-15H,10-11,16-17H2,(H,26,29)
• InChIKey: AVQKLXKJZOXPQU-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-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.55882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3210897
• LogD (pH = 7.4): 2.429156
• Log P: 2.430777
• 摩尔折射率: 115.791 cm^3
• 极化性: 45.00849 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.68
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 8