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

• ChemBase编号: 846522
• 分子式: C15H13ClFN5O4
• 平均质量: 381.7462232
• 单一同位素质量: 381.06400982
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H13ClFN5O4/c1-7(13-20-15(24)22-21-13)18-14(23)10-5-26-12(19-10)6-25-11-3-2-8(17)4-9(11)16/h2-5,7H,6H2,1H3,(H,18,23)(H2,20,21,22,24)
• InChIKey: HGIDNARKCRYXIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382374
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4717275
• LogD (pH = 7.4): 1.4326156
• Log P: 1.4722537
• 摩尔折射率: 86.8949 cm^3
• 极化性: 32.89742 Å^3
• 极化表面积: 117.85 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: 6
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.46
• 极化表面积: 125.9 Å^2
• 可自由旋转的化学键: 6