5-(3,4-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 609577
• 分子式: C15H12F2N4O3
• 平均质量: 334.2775864
• 单一同位素质量: 334.0877467
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCc1ncc[nH]1
• InChI: InChI=1S/C15H12F2N4O3/c16-11-2-1-9(5-12(11)17)23-8-10-6-13(21-24-10)15(22)20-7-14-18-3-4-19-14/h1-6H,7-8H2,(H,18,19)(H,20,22)
• InChIKey: OINILHPBIIIOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(1H-imidazol-2-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.98904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6160497
• LogD (pH = 7.4): 1.2243044
• Log P: 1.2493343
• 摩尔折射率: 79.3836 cm^3
• 极化性: 29.12367 Å^3
• 极化表面积: 93.04 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: 2
• Log P: -0.02
• LOG S: -2.92
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6