1-[(5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]-1H-imidazole

• ChemBase编号: 340143
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc2CCN(C(=O)c2oc(cc2)Cn2cncc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c26-21(19-7-6-16(27-19)12-24-11-9-22-14-24)25-10-8-18-17(13-25)20(23-28-18)15-4-2-1-3-5-15/h1-7,9,11,14H,8,10,12-13H2
• InChIKey: QMEUBKSYMRNXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 1-[(5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]imidazole
• 别名: 5-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-phenyl-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): 1.4082714
• LogD (pH = 7.4): 1.8728565
• Log P: 1.9344475
• 摩尔折射率: 103.7786 cm^3
• 极化性: 39.52498 Å^3
• 极化表面积: 77.3 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: 1.0
• LOG S: -2.78
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 4