N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 484171
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(noc1CCC(=O)NC(c1nc(c[nH]1)C)CC)c1ccccc1
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-3-14(18-19-11-12(2)20-18)21-15(24)9-10-16-22-17(23-25-16)13-7-5-4-6-8-13/h4-8,11,14H,3,9-10H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: SKDMFOKTCGKFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.800153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9594077
• LogD (pH = 7.4): 2.5340736
• Log P: 2.5506227
• 摩尔折射率: 104.6419 cm^3
• 极化性: 36.14965 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7