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

• ChemBase编号: 848236
• 分子式: C16H14ClFN4O3
• 平均质量: 364.7587632
• 单一同位素质量: 364.07384623
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1ncc[nH]1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCCc1ncc[nH]1
• InChI: InChI=1S/C16H14ClFN4O3/c17-11-7-10(18)1-2-13(11)24-9-15-22-12(8-25-15)16(23)21-4-3-14-19-5-6-20-14/h1-2,5-8H,3-4,9H2,(H,19,20)(H,21,23)
• InChIKey: WZMAQTGLGWWDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.13888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8880632
• LogD (pH = 7.4): 1.627929
• Log P: 1.6782011
• 摩尔折射率: 87.3883 cm^3
• 极化性: 33.112923 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.17
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7