3-methyl-8-[2-(pyridin-2-yl)pyrimidin-5-yl]-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione

• ChemBase编号: 630241
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c1(=O)n(c2c(o1)cc1c(c2)NC(=O)CC1c1cnc(nc1)c1ncccc1)C
• Canonical SMILES: O=C1Nc2cc3c(cc2C(C1)c1cnc(nc1)c1ccccn1)oc(=O)n3C
• InChI: InChI=1S/C20H15N5O3/c1-25-16-8-15-13(6-17(16)28-20(25)27)12(7-18(26)24-15)11-9-22-19(23-10-11)14-4-2-3-5-21-14/h2-6,8-10,12H,7H2,1H3,(H,24,26)
• InChIKey: LUNMBKGYMCFAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(pyridin-2-yl)pyrimidin-5-yl]-2H,3H,5H,6H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• IUPAC传统名: 3-methyl-8-[2-(pyridin-2-yl)pyrimidin-5-yl]-5H,7H,8H-[1,3]oxazolo[5,4-g]quinoline-2,6-dione
• 别名: 3-methyl-8-(2-pyridin-2-ylpyrimidin-5-yl)-7,8-dihydro[1,3]oxazolo[5,4-g]quinoline-2,6(3H,5H)-dione

理论计算性质

JChem

• Acid pKa: 13.700072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6994073
• LogD (pH = 7.4): 1.6994553
• Log P: 1.699456
• 摩尔折射率: 111.6981 cm^3
• 极化性: 38.34362 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.46
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 2