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

• ChemBase编号: 833229
• 分子式: C17H14F2N4O2
• 平均质量: 344.3154664
• 单一同位素质量: 344.10848215
• SMILES: c12c(noc1CCN(C2)c1cc(ncn1)OC)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ncnc(c1)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H14F2N4O2/c1-24-16-7-15(20-9-21-16)23-5-4-14-11(8-23)17(22-25-14)10-2-3-12(18)13(19)6-10/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: UUEGSRADOGKTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methoxypyrimidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-6-methoxypyrimidine
• 别名: 3-(3,4-difluorophenyl)-5-(6-methoxypyrimidin-4-yl)-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): 3.2639778
• LogD (pH = 7.4): 3.3268447
• Log P: 3.3277094
• 摩尔折射率: 88.7902 cm^3
• 极化性: 32.842545 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: 2.12
• LOG S: -3.52
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3