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

• ChemBase编号: 599517
• 分子式: C21H20ClF3N4O
• 平均质量: 436.8579096
• 单一同位素质量: 436.12777362
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N4O/c1-14-18(27-20(30-14)15-2-4-16(5-3-15)21(23,24)25)13-28-8-10-29(11-9-28)19-7-6-17(22)12-26-19/h2-7,12H,8-11,13H2,1H3
• InChIKey: SOTGRWZSAZNJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6224325
• LogD (pH = 7.4): 4.6948857
• Log P: 4.7592554
• 摩尔折射率: 120.5229 cm^3
• 极化性: 41.112396 Å^3

Provided by Chembridge

• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -6.29