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

• ChemBase编号: 647325
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: n1c(oc2c1ccc(C(=O)NCc1cn(nc1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C20H17FN4O2/c1-25-12-13(11-23-25)10-22-20(26)15-6-7-17-18(8-15)27-19(24-17)9-14-4-2-3-5-16(14)21/h2-8,11-12H,9-10H2,1H3,(H,22,26)
• InChIKey: UTZILQMXGWOIJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6465385
• LogD (pH = 7.4): 2.6466203
• Log P: 2.6466215
• 摩尔折射率: 109.5932 cm^3
• 极化性: 37.68038 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.72
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5