2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole

• ChemBase编号: 683452
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H21N3O5/c23-19(22-7-6-21-5-1-2-13(21)9-22)15-10-25-18(20-15)11-24-14-3-4-16-17(8-14)27-12-26-16/h3-4,8,10,13H,1-2,5-7,9,11-12H2
• InChIKey: BBOLJJNHYUZUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• 别名: 2-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4979395
• LogD (pH = 7.4): 0.27574775
• Log P: 1.1748658
• 摩尔折射率: 94.6982 cm^3
• 极化性: 36.76875 Å^3
• 极化表面积: 77.27 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: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.24
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 4