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

• ChemBase编号: 487635
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)CC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O/c1-2-16-12-21(24-14-23-16)26-11-10-20-19(13-26)22(25-27-20)18-9-5-7-15-6-3-4-8-17(15)18/h3-9,12,14H,2,10-11,13H2,1H3
• InChIKey: FLLDFSJTGUGAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9891176
• LogD (pH = 7.4): 4.4173026
• Log P: 4.426902
• 摩尔折射率: 107.2493 cm^3
• 极化性: 42.087578 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.93
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3