5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-(3-phenoxyphenyl)-1,3-oxazole

• ChemBase编号: 856570
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1c(ncc1)C
• Canonical SMILES: Cc1oc(nc1Cn1ccnc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-15-20(14-24-12-11-22-16(24)2)23-21(25-15)17-7-6-10-19(13-17)26-18-8-4-3-5-9-18/h3-13H,14H2,1-2H3
• InChIKey: GBAJDRLVDNNHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-(3-phenoxyphenyl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-[(2-methylimidazol-1-yl)methyl]-2-(3-phenoxyphenyl)-1,3-oxazole
• 别名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-2-(3-phenoxyphenyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6676965
• LogD (pH = 7.4): 3.4479737
• Log P: 3.6739717
• 摩尔折射率: 109.6421 cm^3
• 极化性: 38.613945 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.55
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5