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

• ChemBase编号: 757907
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: n1c(oc2c1cc(C(=O)NC1CCOC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NC1COCC1
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)13-4-1-11(2-5-13)18-24-15-9-12(3-6-16(15)27-18)17(25)23-14-7-8-26-10-14/h1-6,9,14H,7-8,10H2,(H,23,25)
• InChIKey: UGESGYZWKIFHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.559487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1980264
• LogD (pH = 7.4): 3.198027
• Log P: 3.198027
• 摩尔折射率: 101.3836 cm^3
• 极化性: 35.298946 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.71
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3