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

• ChemBase编号: 390375
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-11-14(10-24-9-8-22-16(25)17(24,2)3)23-15(26-11)12-4-6-13(7-5-12)18(19,20)21/h4-7H,8-10H2,1-3H3,(H,22,25)
• InChIKey: HDNMCVJCRHMOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.738036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.377279
• LogD (pH = 7.4): 2.7570908
• Log P: 2.7649078
• 摩尔折射率: 101.0546 cm^3
• 极化性: 34.316914 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3