4-(1H-imidazol-1-ylmethyl)-5-methyl-2-(3-phenoxyphenyl)-1,3-oxazole

• ChemBase编号: 657357
• 分子式: C20H17N3O2
• 平均质量: 331.36788
• 单一同位素质量: 331.1320768
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1cncc1
• Canonical SMILES: Cc1oc(nc1Cn1cncc1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H17N3O2/c1-15-19(13-23-11-10-21-14-23)22-20(24-15)16-6-5-9-18(12-16)25-17-7-3-2-4-8-17/h2-12,14H,13H2,1H3
• InChIKey: TYDIFJZDJADMMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-5-methyl-2-(3-phenoxyphenyl)-1,3-oxazole
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-5-methyl-2-(3-phenoxyphenyl)-1,3-oxazole
• 别名: 4-(1H-imidazol-1-ylmethyl)-5-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): 3.0243328
• LogD (pH = 7.4): 3.488933
• Log P: 3.550907
• 摩尔折射率: 105.2014 cm^3
• 极化性: 36.848705 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: 4.3
• LOG S: -5.29
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5