6-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 459406
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc1CCN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(no3)c2cccc3c2cccc3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H18N4O3/c26-19-10-14(22-21(27)23-19)11-25-9-8-18-17(12-25)20(24-28-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,10H,8-9,11-12H2,(H2,22,23,26,27)
• InChIKey: QVCFQCGTMLTTNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4781608
• LogD (pH = 7.4): 1.7395266
• Log P: 1.8513774
• 摩尔折射率: 105.6254 cm^3
• 极化性: 41.668526 Å^3
• 极化表面积: 87.47 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: 2.5
• LOG S: -4.07
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3