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

• ChemBase编号: 635159
• 分子式: C20H17F3N2O3
• 平均质量: 390.3557896
• 单一同位素质量: 390.11912707
• SMILES: n1c(oc2c1cc(C(=O)NCC1OCCC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCC1CCCO1
• InChI: InChI=1S/C20H17F3N2O3/c21-20(22,23)14-6-3-12(4-7-14)19-25-16-10-13(5-8-17(16)28-19)18(26)24-11-15-2-1-9-27-15/h3-8,10,15H,1-2,9,11H2,(H,24,26)
• InChIKey: DMOOACZQKCQGDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.715389
• LogD (pH = 7.4): 3.7153895
• Log P: 3.7153895
• 摩尔折射率: 106.0282 cm^3
• 极化性: 37.12365 Å^3
• 极化表面积: 64.36 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: 4.32
• LOG S: -6.43
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4