1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase编号: 670584
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H23N3O4/c1-14(24)15-4-2-6-17(10-15)26-13-18-11-19(21-27-18)20(25)23-9-8-22-7-3-5-16(22)12-23/h2,4,6,10-11,16H,3,5,7-9,12-13H2,1H3
• InChIKey: ZCZZMYCPQMBTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methoxy]phenyl}ethanone
• 别名: 1-(3-{[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-5-isoxazolyl]methoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3148202
• LogD (pH = 7.4): 0.45816866
• Log P: 1.3787686
• 摩尔折射率: 100.6172 cm^3
• 极化性: 37.994534 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.97
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5