2-[(2-fluorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 485004
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nnc([nH]1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H18FN5O2/c1-12-23-18(26-25-12)8-9-22-20(27)14-6-7-16-17(10-14)28-19(24-16)11-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: WHAOYQTZDZGDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5721208
• LogD (pH = 7.4): 1.5728596
• Log P: 1.5730836
• 摩尔折射率: 102.3279 cm^3
• 极化性: 38.670303 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.62
• LOG S: -5.7
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6