2-(4-fluorophenoxymethyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 706625
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)COc1ccc(cc1)F)Cn1cncn1
• InChI: InChI=1S/C16H16FN5O3/c1-11(6-22-10-18-9-19-22)20-16(23)14-7-25-15(21-14)8-24-13-4-2-12(17)3-5-13/h2-5,7,9-11H,6,8H2,1H3,(H,20,23)
• InChIKey: RNRDRXNXKGESMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.13458 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.319586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1173724
• LogD (pH = 7.4): 1.1176028
• Log P: 1.1176105
• 摩尔折射率: 97.575 cm^3

Provided by Chembridge

• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.82