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

• ChemBase编号: 379074
• 分子式: C18H14N4O6
• 平均质量: 382.32696
• 单一同位素质量: 382.09133419
• SMILES: c12c(noc2CCN(C(=O)c2c(=O)[nH]c(=O)[nH]c2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O6/c23-16-10(6-19-18(25)20-16)17(24)22-4-3-12-11(7-22)15(21-28-12)9-1-2-13-14(5-9)27-8-26-13/h1-2,5-6H,3-4,7-8H2,(H2,19,20,23,25)
• InChIKey: LUOJGAIFEUGCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)-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: 5-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(1,3-benzodioxol-5-yl)-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: 8.973692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1512671
• LogD (pH = 7.4): -0.16242872
• Log P: -0.15112256
• 摩尔折射率: 93.5424 cm^3
• 极化性: 36.503468 Å^3
• 极化表面积: 123.0 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: 7
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.01
• 极化表面积: 130.52 Å^2
• 可自由旋转的化学键: 2