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

• ChemBase编号: 345161
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: c1(c2n(Cc3onc(c3)C)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1onc(c1)C
• InChI: InChI=1S/C13H14N4O2/c1-3-10-7-12(19-16-10)13-14-4-5-17(13)8-11-6-9(2)15-18-11/h4-7H,3,8H2,1-2H3
• InChIKey: FHINEFQMOGTVER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3204995
• LogD (pH = 7.4): 1.3595388
• Log P: 1.3600645
• 摩尔折射率: 80.0726 cm^3
• 极化性: 26.145187 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.61
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4