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

• ChemBase编号: 536167
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(c2n(ccn2)C)n(Cc2onc(c2)CCC)ccn1
• Canonical SMILES: CCCc1noc(c1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C14H17N5O/c1-3-4-11-9-12(20-17-11)10-19-8-6-16-14(19)13-15-5-7-18(13)2/h5-9H,3-4,10H2,1-2H3
• InChIKey: LUNKUPSQKZBXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-3-propyl-1,2-oxazole
• IUPAC传统名: 5-{[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl}-3-propyl-1,2-oxazole
• 别名: 1-methyl-1'-[(3-propylisoxazol-5-yl)methyl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7520695
• LogD (pH = 7.4): 1.8696995
• Log P: 1.8714674
• 摩尔折射率: 96.5795 cm^3
• 极化性: 28.11499 Å^3
• 极化表面积: 61.67 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: 1.85
• LOG S: -2.76
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5