5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 673025
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCC(F)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c1-9-20-11-4-2-3-5-13(11)22(9)7-10-6-12(21-24-10)14(23)19-8-15(16,17)18/h2-6H,7-8H2,1H3,(H,19,23)
• InChIKey: HTGUNMJIUILEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(2,2,2-trifluoroethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Log P: 2.0305274
• 摩尔折射率: 79.2912 cm^3
• 极化性: 29.628937 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.221044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.381236
• LogD (pH = 7.4): 2.0092683

Provided by Chembridge

• Log P: 2.41
• LOG S: -5.04
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1