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

• ChemBase编号: 494142
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)c1nc(c(o1)C)CN1CCNC(=O)C1Cc1ccccc1)(F)F
• InChI: InChI=1S/C23H22F3N3O2/c1-15-19(28-22(31-15)17-7-9-18(10-8-17)23(24,25)26)14-29-12-11-27-21(30)20(29)13-16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3,(H,27,30)
• InChIKey: LMPNTBYTXAMTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.375698
• LogD (pH = 7.4): 3.9718213
• Log P: 3.9884684
• 摩尔折射率: 120.9603 cm^3
• 极化性: 41.98054 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5