N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 824414
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: n1(c(ncc1)C)C(C(=O)NCc1cc(on1)c1c(Cl)cccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-11(22-8-7-19-12(22)2)17(23)20-10-13-9-16(24-21-13)14-5-3-4-6-15(14)18/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: QWWPTSVLSOAGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• 别名: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-2-(2-methyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.465957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0072321
• LogD (pH = 7.4): 1.7975477
• Log P: 2.0067592
• 摩尔折射率: 90.9985 cm^3
• 极化性: 35.897434 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5