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

• ChemBase编号: 823320
• 分子式: C22H18FN3O2
• 平均质量: 375.3956232
• 单一同位素质量: 375.13830505
• SMILES: n1c(oc2c1ccc(C(=O)NCc1nc(ccc1)C)c2)Cc1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1ccc2c(c1)oc(n2)Cc1ccccc1F
• InChI: InChI=1S/C22H18FN3O2/c1-14-5-4-7-17(25-14)13-24-22(27)16-9-10-19-20(11-16)28-21(26-19)12-15-6-2-3-8-18(15)23/h2-11H,12-13H2,1H3,(H,24,27)
• InChIKey: HQFXSNDJXGVPFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.300666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1275811
• LogD (pH = 7.4): 3.2127268
• Log P: 3.213931
• 摩尔折射率: 102.6022 cm^3
• 极化性: 39.964054 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.21
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5