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

• ChemBase编号: 723006
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3O2/c1-15-19(26-21(30-15)16-7-9-17(10-8-16)22(23,24)25)13-27-11-12-28(20(29)14-27)18-5-3-2-4-6-18/h7-10,18H,2-6,11-14H2,1H3
• InChIKey: WAQIBJNECIUWJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5835533
• LogD (pH = 7.4): 3.7830825
• Log P: 3.7863243
• 摩尔折射率: 117.7583 cm^3
• 极化性: 40.903202 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 4.93
• LOG S: -4.46
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4