5-{[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: 478147
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(noc1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H18N4O3/c26-20-14(10-22-21(27)23-20)11-25-9-8-18-17(12-25)19(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: ZXQWPNARAPKATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[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: 5-{[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: 5-{[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: 9.679507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4676981
• LogD (pH = 7.4): 1.2607816
• Log P: 1.7002631
• 摩尔折射率: 104.3944 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