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

• ChemBase编号: 539995
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: n1c(onc1CC)C(NC(=O)c1cc2oc(nc2cc1)Cc1c(F)cccc1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F)C
• InChI: InChI=1S/C21H19FN4O3/c1-3-18-25-21(29-26-18)12(2)23-20(27)14-8-9-16-17(10-14)28-19(24-16)11-13-6-4-5-7-15(13)22/h4-10,12H,3,11H2,1-2H3,(H,23,27)
• InChIKey: KQQHHLYEDMOOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0282288
• LogD (pH = 7.4): 4.028231
• Log P: 4.028231
• 摩尔折射率: 104.3781 cm^3
• 极化性: 39.69994 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 6