5-(2,6-dimethylphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase编号: 734336
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(c1noc(c1)COc1c(C)cccc1C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H25N3O3/c1-14-5-3-6-15(2)19(14)25-13-17-11-18(21-26-17)20(24)23-10-9-22-8-4-7-16(22)12-23/h3,5-6,11,16H,4,7-10,12-13H2,1-2H3
• InChIKey: VYJNXDBYXHVJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• 别名: 2-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}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): 0.15437521
• LogD (pH = 7.4): 1.9273641
• Log P: 2.8479638
• 摩尔折射率: 100.2968 cm^3
• 极化性: 37.765457 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: 2.75
• LOG S: -3.07
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4