1-cyclopropyl-5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 559269
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c12c(noc1CCN(C2)Cc1n(C2CC2)cnc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1noc2c1CN(CC2)Cc1cncn1C1CC1
• InChI: InChI=1S/C25H24N4O/c1-2-4-18(5-3-1)19-6-8-20(9-7-19)25-23-16-28(13-12-24(23)30-27-25)15-22-14-26-17-29(22)21-10-11-21/h1-9,14,17,21H,10-13,15-16H2
• InChIKey: UQPDGJBRAGUGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopropyl-5-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}imidazole
• 别名: 3-biphenyl-4-yl-5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3771374
• LogD (pH = 7.4): 3.6947744
• Log P: 3.905922
• 摩尔折射率: 118.7934 cm^3
• 极化性: 47.49717 Å^3
• 极化表面积: 47.09 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: 2.56
• LOG S: -3.27
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5