N-[2-(2-fluorophenyl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 401946
• 分子式: C21H18FN5O3
• 平均质量: 407.3977232
• 单一同位素质量: 407.13936768
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)n1cncn1)NCCc1ccccc1F
• InChI: InChI=1S/C21H18FN5O3/c22-19-4-2-1-3-15(19)9-10-24-21(28)20-11-18(30-26-20)12-29-17-7-5-16(6-8-17)27-14-23-13-25-27/h1-8,11,13-14H,9-10,12H2,(H,24,28)
• InChIKey: ZYFSBAMNBFDYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.839798
• LogD (pH = 7.4): 2.8398883
• Log P: 2.839896
• 摩尔折射率: 109.1762 cm^3
• 极化性: 40.443157 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.9
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8