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

• ChemBase编号: 492769
• 分子式: C14H18F3N5OS
• 平均质量: 361.3858296
• 单一同位素质量: 361.11841588
• SMILES: c1(sc(nn1)N1CCN(Cc2nc(oc2)C(C)C)CC1)C(F)(F)F
• Canonical SMILES: CC(c1occ(n1)CN1CCN(CC1)c1nnc(s1)C(F)(F)F)C
• InChI: InChI=1S/C14H18F3N5OS/c1-9(2)11-18-10(8-23-11)7-21-3-5-22(6-4-21)13-20-19-12(24-13)14(15,16)17/h8-9H,3-7H2,1-2H3
• InChIKey: RWTFSPVLBJZFSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.589362
• LogD (pH = 7.4): 2.7549438
• Log P: 2.7575219
• 摩尔折射率: 85.234 cm^3
• 极化性: 30.76769 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.83
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5