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

• ChemBase编号: 420601
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H19F2N3O3/c19-13-4-1-5-15(17(13)20)25-11-16-21-14(10-26-16)18(24)23-8-7-22-6-2-3-12(22)9-23/h1,4-5,10,12H,2-3,6-9,11H2
• InChIKey: AFEXLKTXMKXHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• 别名: 2-({2-[(2,3-difluorophenoxy)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): -0.8357688
• LogD (pH = 7.4): 0.9379184
• Log P: 1.8370363
• 摩尔折射率: 89.3641 cm^3
• 极化性: 33.72278 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.33
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4