3-(2-methoxyphenyl)-5-{[2-(2-methylphenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase编号: 672771
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(n(Cc2cc(no2)c2c(OC)cccc2)ccn1)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)Cn1ccnc1c1ccccc1C
• InChI: InChI=1S/C21H19N3O2/c1-15-7-3-4-8-17(15)21-22-11-12-24(21)14-16-13-19(23-26-16)18-9-5-6-10-20(18)25-2/h3-13H,14H2,1-2H3
• InChIKey: ULRTZAHJPIZBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-{[2-(2-methylphenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC传统名: 3-(2-methoxyphenyl)-5-{[2-(2-methylphenyl)imidazol-1-yl]methyl}-1,2-oxazole
• 别名: 3-(2-methoxyphenyl)-5-{[2-(2-methylphenyl)-1H-imidazol-1-yl]methyl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9257739
• LogD (pH = 7.4): 4.481368
• Log P: 4.5010676
• 摩尔折射率: 111.2118 cm^3
• 极化性: 40.01589 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: 2.87
• LOG S: -4.17
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5