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

• ChemBase编号: 673226
• 分子式: C17H15FN4O3
• 平均质量: 342.3244032
• 单一同位素质量: 342.11281858
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H15FN4O3/c18-12-3-1-2-10(6-12)15-13-9-22(5-4-14(13)25-21-15)8-11-7-19-17(24)20-16(11)23/h1-3,6-7H,4-5,8-9H2,(H2,19,20,23,24)
• InChIKey: BEIKMRFXKFPVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.67556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0015017
• LogD (pH = 7.4): 0.62225586
• Log P: 0.96421915
• 摩尔折射率: 88.1606 cm^3
• 极化性: 33.86727 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: 1.29
• LOG S: -2.8
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3