2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 526404
• 分子式: C18H12N4O
• 平均质量: 300.31408
• 单一同位素质量: 300.10111102
• SMILES: c1(c2nc3c([nH]2)ccc(C#N)c3)nc(oc1C)c1ccccc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C18H12N4O/c1-11-16(22-18(23-11)13-5-3-2-4-6-13)17-20-14-8-7-12(10-19)9-15(14)21-17/h2-9H,1H3,(H,20,21)
• InChIKey: LELZUVCTKOPJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.761532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6893344
• LogD (pH = 7.4): 3.690751
• Log P: 3.6924436
• 摩尔折射率: 106.3804 cm^3
• 极化性: 34.827892 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.49
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 2