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

• ChemBase编号: 744357
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18FN5O2/c1-26(13-18-11-20(29-24-18)16-5-3-2-4-6-16)21(28)19-14-27(25-23-19)12-15-7-9-17(22)10-8-15/h2-11,14H,12-13H2,1H3
• InChIKey: YWMOEBAXGRGOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-methyl-N-[(5-phenyl-3-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): 3.308964
• LogD (pH = 7.4): 3.3089647
• Log P: 3.3089647
• 摩尔折射率: 117.1933 cm^3
• 极化性: 40.3353 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.08
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6