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

• ChemBase编号: 617950
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NC(Cc1cscc1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NC(Cc1ccsc1)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(13-16-11-12-28-14-16)22-19(25)8-10-21-24-23-20(27-21)9-7-17-5-3-4-6-18(17)26-2/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,22,25)
• InChIKey: KIELVTIWVFRHAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8398485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7737997
• LogD (pH = 7.4): 2.7737997
• Log P: 2.7737997
• 摩尔折射率: 110.1555 cm^3
• 极化性: 41.601654 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: 1.74
• LOG S: -5.48
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9