5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase编号: 314379
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1oc(nc1CN1CCN2C(C1)CCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-13-17(12-24-8-9-25-7-3-6-16(25)11-24)23-18(26-13)14-4-2-5-15(10-14)19(20,21)22/h2,4-5,10,16H,3,6-9,11-12H2,1H3
• InChIKey: FAUPVSZSEWOXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• 别名: 2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.027693601
• LogD (pH = 7.4): 1.4572927
• Log P: 3.35287
• 摩尔折射率: 104.2742 cm^3
• 极化性: 35.66163 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.59
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3