4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole

• ChemBase编号: 376329
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1)C(F)(F)F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)13-3-1-5-15(9-13)27-12-17-23-16(11-28-17)18(26)25-8-7-24-6-2-4-14(24)10-25/h1,3,5,9,11,14H,2,4,6-8,10,12H2
• InChIKey: NXZYKAAQRZIUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole
• 别名: 2-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24332446
• LogD (pH = 7.4): 1.5303627
• Log P: 2.4294808
• 摩尔折射率: 94.905 cm^3
• 极化性: 35.425625 Å^3
• 极化表面积: 58.81 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: 2.46
• LOG S: -3.04
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4