4-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperazin-2-one

• ChemBase编号: 369948
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: n1c(oc2c1cc(C(=O)N1CC(=O)NCC1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O3/c20-19(21,22)13-4-1-11(2-5-13)17-24-14-9-12(3-6-15(14)28-17)18(27)25-8-7-23-16(26)10-25/h1-6,9H,7-8,10H2,(H,23,26)
• InChIKey: OVWZGDDYAXJSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbonyl}piperazin-2-one
• 别名: 4-({2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.795637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.243668
• LogD (pH = 7.4): 2.2436683
• Log P: 2.2436683
• 摩尔折射率: 103.5047 cm^3
• 极化性: 35.857277 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.63
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2