3-{5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-1,2-oxazol-3-yl}pyridine

• ChemBase编号: 722552
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(c(c(nc1)c1ccccc1)C1CC1)Cc1cc(no1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H18N4O/c1-2-5-15(6-3-1)20-21(16-8-9-16)25(14-23-20)13-18-11-19(24-26-18)17-7-4-10-22-12-17/h1-7,10-12,14,16H,8-9,13H2
• InChIKey: DLIKXPPUADFTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]-1,2-oxazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[(5-cyclopropyl-4-phenylimidazol-1-yl)methyl]-1,2-oxazol-3-yl}pyridine
• 别名: 3-{5-[(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)methyl]isoxazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0035553
• LogD (pH = 7.4): 3.5418174
• Log P: 3.559281
• 摩尔折射率: 99.5562 cm^3
• 极化性: 40.259865 Å^3
• 极化表面积: 56.74 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: 3.02
• LOG S: -4.28
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5