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

• ChemBase编号: 575666
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CC1CCCO1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-15-19(14-27-9-7-26(8-10-27)13-18-6-3-11-28-18)25-20(29-15)16-4-2-5-17(12-16)21(22,23)24/h2,4-5,12,18H,3,6-11,13-14H2,1H3
• InChIKey: DBCNTGHMNPOGHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0403666
• LogD (pH = 7.4): 2.7684748
• Log P: 3.3058946
• 摩尔折射率: 115.3177 cm^3
• 极化性: 40.05441 Å^3
• 极化表面积: 41.74 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: 0
• Log P: 2.59
• LOG S: -3.39
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5