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

• ChemBase编号: 523686
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-13-17(12-25-8-7-24(2)16(11-25)6-9-26)23-18(27-13)14-4-3-5-15(10-14)19(20,21)22/h3-5,10,16,26H,6-9,11-12H2,1-2H3
• InChIKey: QZLHEZYXZURGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08541067
• LogD (pH = 7.4): 1.670071
• Log P: 2.3169303
• 摩尔折射率: 107.8909 cm^3
• 极化性: 37.04324 Å^3
• 极化表面积: 52.74 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: 2.07
• LOG S: -2.75
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5