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

• ChemBase编号: 423591
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1coc(n1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O3/c1-3-23-11-19-21-15(23)8-22(2)17(24)14-9-26-16(20-14)10-25-13-6-4-12(18)5-7-13/h4-7,9,11H,3,8,10H2,1-2H3
• InChIKey: PZVVHBVDLPJIQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6807336
• LogD (pH = 7.4): 0.6808506
• Log P: 0.6808521
• 摩尔折射率: 92.6423 cm^3
• 极化性: 33.887253 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.8
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7