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

• ChemBase编号: 554874
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C22H25N3O4/c1-28-19-5-3-2-4-17(19)8-12-21-24-25-22(29-21)13-11-20(27)23-15-14-16-6-9-18(26)10-7-16/h2-7,9-10,26H,8,11-15H2,1H3,(H,23,27)
• InChIKey: PBWPSIPYXNCSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2731745
• LogD (pH = 7.4): 2.2698371
• Log P: 2.2732174
• 摩尔折射率: 110.6118 cm^3
• 极化性: 41.703842 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -5.18
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 9