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

• ChemBase编号: 563094
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(nc2c(n1CC)cccc2)c1n(Cc2cc(no2)c2cnccc2)ccn1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H18N6O/c1-2-27-19-8-4-3-7-17(19)24-21(27)20-23-10-11-26(20)14-16-12-18(25-28-16)15-6-5-9-22-13-15/h3-13H,2,14H2,1H3
• InChIKey: ZMJSCIMQUJCUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-(1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}imidazol-2-yl)-1,3-benzodiazole
• 别名: 1-ethyl-2-{1-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0942874
• LogD (pH = 7.4): 3.1708827
• Log P: 3.171932
• 摩尔折射率: 126.0717 cm^3
• 极化性: 42.073803 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.31
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5