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

• ChemBase编号: 601917
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)COC)c1c2c(ccc1)cccc2
• Canonical SMILES: COCc1ncnc(c1)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H20N4O2/c1-27-13-16-11-21(24-14-23-16)26-10-9-20-19(12-26)22(25-28-20)18-8-4-6-15-5-2-3-7-17(15)18/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: DCGZHDALOPSCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-[6-(methoxymethyl)pyrimidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5407562
• LogD (pH = 7.4): 3.552098
• Log P: 3.5522447
• 摩尔折射率: 109.0758 cm^3
• 极化性: 42.821175 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4