5-(2-chloro-4-fluorophenoxymethyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 837275
• 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)N(Cc1ncc[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H14ClFN4O3/c1-22(8-15-19-4-5-20-15)16(23)13-7-11(25-21-13)9-24-14-3-2-10(18)6-12(14)17/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: DMXDVQFUDLOKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3041137
• LogD (pH = 7.4): 1.9096463
• Log P: 1.9343531
• 摩尔折射率: 88.8687 cm^3
• 极化性: 33.115814 Å^3
• 极化表面积: 84.25 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: -0.35
• LOG S: -2.86
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6