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

• ChemBase编号: 552322
• 分子式: C18H19ClFN3O3
• 平均质量: 379.8131632
• 单一同位素质量: 379.10989738
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H19ClFN3O3/c19-14-8-12(20)3-4-16(14)25-11-17-21-15(10-26-17)18(24)23-7-6-22-5-1-2-13(22)9-23/h3-4,8,10,13H,1-2,5-7,9,11H2
• InChIKey: XREUYGJKRYHPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,3-oxazole
• 别名: 2-({2-[(2-chloro-4-fluorophenoxy)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): -0.3744262
• LogD (pH = 7.4): 1.399261
• Log P: 2.298379
• 摩尔折射率: 93.9525 cm^3
• 极化性: 35.915783 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: 2.15
• LOG S: -2.75
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4