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

• ChemBase编号: 385067
• 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)NCc1nc(c[nH]1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C16H14ClFN4O3/c1-9-5-19-14(21-9)6-20-16(23)12-7-25-15(22-12)8-24-13-3-2-10(18)4-11(13)17/h2-5,7H,6,8H2,1H3,(H,19,21)(H,20,23)
• InChIKey: XESLNIRLGGYXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.132525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94033426
• LogD (pH = 7.4): 1.5531002
• Log P: 1.5725585
• 摩尔折射率: 87.2804 cm^3
• 极化性: 33.041546 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: 2.2
• LOG S: -4.89
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6