N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 546293
• 分子式: C21H14F3N3O2
• 平均质量: 397.3499696
• 单一同位素质量: 397.10381136
• SMILES: n1c(oc2c1cc(C(=O)NCc1cnccc1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C21H14F3N3O2/c22-21(23,24)16-6-3-14(4-7-16)20-27-17-10-15(5-8-18(17)29-20)19(28)26-12-13-2-1-9-25-11-13/h1-11H,12H2,(H,26,28)
• InChIKey: VFXMNGHAJCRTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-(3-pyridinylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.400281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7310724
• LogD (pH = 7.4): 3.8025875
• Log P: 3.8036013
• 摩尔折射率: 110.2292 cm^3
• 极化性: 38.436665 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: 4.15
• LOG S: -6.66
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4