N-[2-(1H-imidazol-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 492000
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc(on1)CCC(=O)NCCc1nc[nH]c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O3/c1-24-14-5-3-2-4-13(14)17-21-16(25-22-17)7-6-15(23)19-9-8-12-10-18-11-20-12/h2-5,10-11H,6-9H2,1H3,(H,18,20)(H,19,23)
• InChIKey: LMPTXLHBZPUSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.095518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.41610387
• LogD (pH = 7.4): 1.2358195
• Log P: 1.2897478
• 摩尔折射率: 102.3459 cm^3
• 极化性: 35.089775 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.49
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8