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

• ChemBase编号: 857623
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O4/c1-14-10-15(2)25(23-14)16-8-9-24(11-16)21(26)19-12-29-20(22-19)13-28-18-6-4-17(27-3)5-7-18/h4-7,10,12,16H,8-9,11,13H2,1-3H3
• InChIKey: HFRGATHYTYPREI-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-(4-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5872225
• LogD (pH = 7.4): 1.5899563
• Log P: 1.5899913
• 摩尔折射率: 117.4334 cm^3
• 极化性: 40.389927 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.58
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6