1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 789482
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1F)C)c1ccon1
• InChI: InChI=1S/C16H16FN5O2/c1-11(14-7-8-24-19-14)21(2)16(23)15-10-22(20-18-15)9-12-5-3-4-6-13(12)17/h3-8,10-11H,9H2,1-2H3
• InChIKey: XHEHCPMNYGTAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3105023
• LogD (pH = 7.4): 2.3105025
• Log P: 2.3105025
• 摩尔折射率: 96.6735 cm^3
• 极化性: 31.335909 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.82
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5