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

• ChemBase编号: 373007
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-12-15(10-24-5-7-25(8-6-24)11-16(22)26)23-17(27-12)13-3-2-4-14(9-13)18(19,20)21/h2-4,9H,5-8,10-11H2,1H3,(H2,22,26)
• InChIKey: IWXWXZUOVFTHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39656797
• LogD (pH = 7.4): 1.489849
• Log P: 1.5583462
• 摩尔折射率: 104.9698 cm^3
• 极化性: 35.84572 Å^3
• 极化表面积: 75.6 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.36
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5