4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole

• ChemBase编号: 516752
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(F)ccc2)C(c2n(ccc2)CC1)(C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCn2c(C1(C)C)ccc2
• InChI: InChI=1S/C20H20FN3O3/c1-20(2)17-7-4-8-23(17)9-10-24(20)19(25)16-12-27-18(22-16)13-26-15-6-3-5-14(21)11-15/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: WTMWTLZJACQMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,1-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-{1,1-dimethyl-3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-(3-fluorophenoxymethyl)-1,3-oxazole
• 别名: 2-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,1-dimethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8553114
• LogD (pH = 7.4): 2.8553114
• Log P: 2.8553114
• 摩尔折射率: 97.12 cm^3
• 极化性: 36.75363 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.89
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 4