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

• ChemBase编号: 777429
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-11-9-23(7-6-21-11)10-15-12(2)24-16(22-15)13-4-3-5-14(8-13)17(18,19)20/h3-5,8,11,21H,6-7,9-10H2,1-2H3
• InChIKey: SICWBVFMRJTICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22997126
• LogD (pH = 7.4): 1.0267682
• Log P: 2.9208326
• 摩尔折射率: 96.1871 cm^3
• 极化性: 32.71881 Å^3
• 极化表面积: 41.3 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: 3.51
• LOG S: -3.66
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3