4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole

• ChemBase编号: 678477
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H21FN4O3/c1-13-8-14(2)25(23-13)16-6-7-24(10-16)20(26)18-11-28-19(22-18)12-27-17-5-3-4-15(21)9-17/h3-5,8-9,11,16H,6-7,10,12H2,1-2H3
• InChIKey: BLTDZYLNBZNKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(3-fluorophenoxymethyl)-1,3-oxazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-[(3-fluorophenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8875957
• LogD (pH = 7.4): 1.8903295
• Log P: 1.8903645
• 摩尔折射率: 111.1866 cm^3
• 极化性: 37.578053 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.61
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5