N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 562127
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: n1c(oc(n1)CCC(=O)NCc1nc(ccc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(cc1)c1ccccc1)NCc1cccc(n1)C
• InChI: InChI=1S/C24H22N4O2/c1-17-6-5-9-21(26-17)16-25-22(29)14-15-23-27-28-24(30-23)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-13H,14-16H2,1H3,(H,25,29)
• InChIKey: QDBKXXGCEYSPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.017273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6245804
• LogD (pH = 7.4): 2.7097797
• Log P: 2.710985
• 摩尔折射率: 125.7993 cm^3
• 极化性: 45.72036 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.26
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7