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

• ChemBase编号: 493355
• 分子式: C20H25F3N4O2
• 平均质量: 410.4333096
• 单一同位素质量: 410.19296072
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O2/c1-14-17(12-26-7-9-27(10-8-26)13-18(28)25(2)3)24-19(29-14)15-5-4-6-16(11-15)20(21,22)23/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: JWKNTZIPMLPCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6987027
• LogD (pH = 7.4): 1.9108335
• Log P: 2.0056982
• 摩尔折射率: 114.7632 cm^3
• 极化性: 39.491425 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 3.06
• LOG S: -1.87
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5