2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 541899
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H17N5O2/c26-19(14-25-10-9-22-20(25)15-5-2-1-3-6-15)23-13-17-11-18(24-27-17)16-7-4-8-21-12-16/h1-12H,13-14H2,(H,23,26)
• InChIKey: JELQBDWPQJZBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.934116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2439594
• LogD (pH = 7.4): 1.8034681
• Log P: 1.8223618
• 摩尔折射率: 110.354 cm^3
• 极化性: 39.77438 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6