3-(3-fluorophenyl)-4-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 368755
• 分子式: C22H19F4N3O2
• 平均质量: 433.3987728
• 单一同位素质量: 433.14133974
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H19F4N3O2/c1-13-18(28-21(31-13)14-5-7-16(8-6-14)22(24,25)26)12-29-10-9-27-20(30)19(29)15-3-2-4-17(23)11-15/h2-8,11,19H,9-10,12H2,1H3,(H,27,30)
• InChIKey: QFBWQLFBVJNBCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.008571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7995496
• LogD (pH = 7.4): 3.8419387
• Log P: 3.842509
• 摩尔折射率: 116.4217 cm^3
• 极化性: 39.91504 Å^3
• 极化表面积: 58.37 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: 4.25
• LOG S: -4.37
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4