6-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 405536
• 分子式: C17H13FN4O4
• 平均质量: 356.3079232
• 单一同位素质量: 356.09208314
• SMILES: c12c(noc2CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C1)c1c(F)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H13FN4O4/c18-11-4-2-1-3-9(11)15-10-8-22(6-5-13(10)26-21-15)16(24)12-7-14(23)20-17(25)19-12/h1-4,7H,5-6,8H2,(H2,19,20,23,25)
• InChIKey: OWADIHHZABWEKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40852025
• LogD (pH = 7.4): 0.39246237
• Log P: 0.4087293
• 摩尔折射率: 89.2229 cm^3
• 极化性: 33.702377 Å^3
• 极化表面积: 104.54 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: 2
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 112.06 Å^2
• 可自由旋转的化学键: 2