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

• ChemBase编号: 647977
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(on1)CCCC(=O)NCCc1nc[nH]c1)c1c(C)cccc1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H21N5O2/c1-13-5-2-3-6-15(13)18-22-17(25-23-18)8-4-7-16(24)20-10-9-14-11-19-12-21-14/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,21)(H,20,24)
• InChIKey: RQMARRUXPNBYRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5322341
• LogD (pH = 7.4): 2.3519497
• Log P: 2.405878
• 摩尔折射率: 105.5249 cm^3
• 极化性: 36.149326 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.11
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 8