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

• ChemBase编号: 456423
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17FN4O3/c1-10-12(17(24)21-18(25)20-10)8-23-7-6-15-13(9-23)16(22-26-15)11-4-2-3-5-14(11)19/h2-5H,6-9H2,1H3,(H2,20,21,24,25)
• InChIKey: JQADQEKNEUSCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.720126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7316846
• LogD (pH = 7.4): 0.86135745
• Log P: 1.1662918
• 摩尔折射率: 93.9797 cm^3
• 极化性: 35.704945 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.81
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3