1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 826129
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H18FN5O2/c1-26(13-17-11-19(24-29-17)15-7-3-2-4-8-15)21(28)20-14-27(25-23-20)12-16-9-5-6-10-18(16)22/h2-11,14H,12-13H2,1H3
• InChIKey: JJUMCANVLGRJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)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): 3.6133428
• LogD (pH = 7.4): 3.6133432
• Log P: 3.6133432
• 摩尔折射率: 117.3435 cm^3
• 极化性: 40.333763 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.57
• LOG S: -4.57
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6