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

• ChemBase编号: 635328
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(noc1CCN(C2)Cc1cnc(nc1)OC)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-27-22-23-11-15(12-24-22)13-26-10-9-20-19(14-26)21(25-28-20)18-8-4-6-16-5-2-3-7-17(16)18/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: ZQJGKAWWNBOCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8770809
• LogD (pH = 7.4): 3.2185624
• Log P: 3.3550062
• 摩尔折射率: 108.2407 cm^3
• 极化性: 43.218647 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.78
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4