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

• ChemBase编号: 632925
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H16FN5O3/c1-9(15-19-10(2)21-22-15)18-16(23)13-7-25-14(20-13)8-24-12-5-3-4-11(17)6-12/h3-7,9H,8H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: CCZWQLXOMUUTFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.809504
• LogD (pH = 7.4): 1.8000636
• Log P: 1.8099186
• 摩尔折射率: 86.9091 cm^3
• 极化性: 32.059605 Å^3
• 极化表面积: 105.93 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: 2
• Log P: -0.04
• LOG S: -2.99
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6