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

• ChemBase编号: 387602
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c2n(Cc3ncc(nc3)C)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H15N5O/c1-13-10-21-15(11-20-13)12-23-8-7-19-18(23)17-9-16(22-24-17)14-5-3-2-4-6-14/h2-11H,12H2,1H3
• InChIKey: CHHADOWOUCBDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}pyrazine
• IUPAC传统名: 2-methyl-5-{[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]methyl}pyrazine
• 别名: 2-methyl-5-{[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]methyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8839822
• LogD (pH = 7.4): 1.9222991
• Log P: 1.9228146
• 摩尔折射率: 99.4629 cm^3
• 极化性: 35.7033 Å^3
• 极化表面积: 69.63 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: 0.5
• LOG S: -1.94
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4