5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 773139
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(noc2CCN(c2c3c(ncn2)CCC3)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H20N4O2/c1-25-14-5-2-4-13(10-14)19-16-11-24(9-8-18(16)26-23-19)20-15-6-3-7-17(15)21-12-22-20/h2,4-5,10,12H,3,6-9,11H2,1H3
• InChIKey: QUHYADRUQWGLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(3-methoxyphenyl)-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): 3.0279367
• LogD (pH = 7.4): 3.3239417
• Log P: 3.3294494
• 摩尔折射率: 100.5013 cm^3
• 极化性: 38.07268 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3