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

• ChemBase编号: 585128
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(nc(c(o1)C)CN1CC2N(CC1)CCC2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN2C(C1)CCC2)F
• InChI: InChI=1S/C19H24FN3O2/c1-13-18(12-22-8-9-23-7-3-4-14(23)11-22)21-19(25-13)16-10-15(24-2)5-6-17(16)20/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3
• InChIKey: IEDGQIFOJDXIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5-methyl-1,3-oxazole
• 别名: 2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}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): -0.861232
• LogD (pH = 7.4): 0.57544273
• Log P: 2.4600523
• 摩尔折射率: 104.9801 cm^3
• 极化性: 36.855827 Å^3
• 极化表面积: 41.74 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: 2.01
• LOG S: -2.43
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4