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

• ChemBase编号: 744307
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(noc2CCN(c2nc(ncc2C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1nc(C)ncc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-20-13(2)21-19(12)23-8-7-17-16(11-23)18(22-25-17)14-5-4-6-15(9-14)24-3/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: KDSDGJRHQQEHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine
• IUPAC传统名: 4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,5-dimethylpyrimidine
• 别名: 5-(2,5-dimethylpyrimidin-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): 2.962166
• LogD (pH = 7.4): 3.6065946
• Log P: 3.626611
• 摩尔折射率: 97.7095 cm^3
• 极化性: 36.96243 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: 1.96
• LOG S: -3.33
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3