2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase编号: 723307
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(noc2CCN(C1)c1ncccn1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1ncccn1
• InChI: InChI=1S/C17H16N4O2/c1-22-13-5-2-4-12(10-13)16-14-11-21(9-6-15(14)23-20-16)17-18-7-3-8-19-17/h2-5,7-8,10H,6,9,11H2,1H3
• InChIKey: KZSDXKQAAHUNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 3-(3-methoxyphenyl)-5-(2-pyrimidinyl)-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): 2.5301876
• LogD (pH = 7.4): 2.5321512
• Log P: 2.5321765
• 摩尔折射率: 87.6764 cm^3
• 极化性: 33.436344 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: 2.52
• LOG S: -3.76
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2