5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 710455
• 分子式: C16H14ClFN4O3
• 平均质量: 364.7587632
• 单一同位素质量: 364.07384623
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H14ClFN4O3/c1-9(15-19-4-5-20-15)21-16(23)13-7-11(25-22-13)8-24-14-3-2-10(18)6-12(14)17/h2-7,9H,8H2,1H3,(H,19,20)(H,21,23)
• InChIKey: RKDSFVHZMPYEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1H-imidazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(1H-imidazol-2-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.05957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6840098
• LogD (pH = 7.4): 2.258037
• Log P: 2.2794414
• 摩尔折射率: 88.4659 cm^3
• 极化性: 33.11565 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: 0.42
• LOG S: -2.21
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6