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

• ChemBase编号: 712149
• 分子式: C17H15FN4O4
• 平均质量: 358.3238032
• 单一同位素质量: 358.1077332
• SMILES: c12c(noc2CCN(C(=O)CC2C(=O)NC(=O)N2)C1)c1cc(F)ccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H15FN4O4/c18-10-3-1-2-9(6-10)15-11-8-22(5-4-13(11)26-21-15)14(23)7-12-16(24)20-17(25)19-12/h1-3,6,12H,4-5,7-8H2,(H2,19,20,24,25)
• InChIKey: OMZSFLNFLAJBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.618722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.113092795
• LogD (pH = 7.4): 0.110538915
• Log P: 0.11312569
• 摩尔折射率: 87.5237 cm^3
• 极化性: 33.94692 Å^3
• 极化表面积: 104.54 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: -0.43
• LOG S: -2.75
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 3