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

• ChemBase编号: 626349
• 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)CN1CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-14-17(13-25-9-7-24(8-10-25)6-3-11-26)23-18(27-14)15-4-2-5-16(12-15)19(20,21)22/h2,4-5,12,26H,3,6-11,13H2,1H3
• InChIKey: QORBXADZLPENME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12060856
• LogD (pH = 7.4): 1.6308091
• Log P: 2.2571633
• 摩尔折射率: 108.2207 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.45
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6