2-(2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase编号: 565535
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c12c(noc1CCN(C2)Cc1n(c2ncccn2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H18FN5O/c22-18-7-2-1-6-16(18)20-17-14-26(12-8-19(17)28-25-20)13-15-5-3-11-27(15)21-23-9-4-10-24-21/h1-7,9-11H,8,12-14H2
• InChIKey: VTEXMJMZEWNLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyrimidine
• 别名: 3-(2-fluorophenyl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 2.0117738
• LogD (pH = 7.4): 3.3939214
• Log P: 3.5474224
• 摩尔折射率: 115.1736 cm^3
• 极化性: 40.120155 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.84
• LOG S: -3.71
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0