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

• ChemBase编号: 377178
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-27-19-10-7-18(8-11-19)9-13-21-24-25-22(28-21)14-12-20(26)23-16-15-17-5-3-2-4-6-17/h2-8,10-11H,9,12-16H2,1H3,(H,23,26)
• InChIKey: UMBIMQNBBCGUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5767827
• LogD (pH = 7.4): 2.5767827
• Log P: 2.5767827
• 摩尔折射率: 108.6309 cm^3
• 极化性: 41.084522 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.32
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9