5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 640696
• 分子式: C17H12F2N4O3
• 平均质量: 358.2989864
• 单一同位素质量: 358.0877467
• SMILES: c12c(noc2CCN(C(=O)c2c(=O)[nH]cnc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H12F2N4O3/c18-12-2-1-9(5-13(12)19)15-11-7-23(4-3-14(11)26-22-15)17(25)10-6-20-8-21-16(10)24/h1-2,5-6,8H,3-4,7H2,(H,20,21,24)
• InChIKey: IOFZSEFZHTXZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[3-(3,4-difluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.153399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8084695
• LogD (pH = 7.4): 0.8018332
• Log P: 0.8085562
• 摩尔折射率: 87.0982 cm^3
• 极化性: 32.914574 Å^3
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.27
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2